carbanide;[2-[3-hydroxy-2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-dimethylazanium;2-[[2-[3-hydroxy-2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-methylazaniumyl]acetate;[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-trimethylazanium

C125H185N3O17 — CID 157458566

About carbanide;[2-[3-hydroxy-2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-dimethylazanium;2-[[2-[3-hydroxy-2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-methylazaniumyl]acetate;[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-trimethylazanium

carbanide;[2-[3-hydroxy-2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-dimethylazanium;2-[[2-[3-hydroxy-2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-methylazaniumyl]acetate;[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-trimethylazanium (PubChem CID 157458566) has the molecular formula C125H185N3O17 and a molecular weight of 2001.86 g/mol. Its IUPAC name is carbanide;[2-[3-hydroxy-2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-dimethylazanium;2-[[2-[3-hydroxy-2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-methylazaniumyl]acetate;[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-trimethylazanium.

Molecular Properties

• Compound Name: carbanide;[2-[3-hydroxy-2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-dimethylazanium;2-[[2-[3-hydroxy-2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-methylazaniumyl]acetate;[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-trimethylazanium
• PubChem CID: 157458566
• Molecular Formula: C125H185N3O17
• Molecular Weight: 2001.86 g/mol
• Exact Mass: 2000.37
• IUPAC Name: carbanide;[2-[3-hydroxy-2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-dimethylazanium;2-[[2-[3-hydroxy-2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-methylazaniumyl]acetate;[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-trimethylazanium
• SMILES: C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)C[N+](C)(C)C.C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)C[N+](C)(C)CC(=O)Oc1cc(CCCCC)cc(O)c1[C@@H]1C=C(C)CC[C@H]1C(C)C.C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)C[N+](C)(CC(=O)[O-])CC(=O)Oc1cc(CCCCC)cc(O)c1[C@@H]1C=C(C)CC[C@H]1C(C)C.[CH3-].[CH3-]
• InChI: InChI=1S/C49H69NO8.C48H69NO6.C26H39NO3.2CH3/c1-10-12-14-16-35-24-41(51)48(39-22-33(7)18-20-37(39)31(3)4)43(26-35)57-46(55)29-50(9,28-45(53)54)30-47(56)58-44-27-36(17-15-13-11-2)25-42(52)49(44)40-23-34(8)19-21-38(40)32(5)6;1-11-13-15-17-35-25-41(50)47(39-23-33(7)19-21-37(39)31(3)4)43(27-35)54-45(52)29-49(9,10)30-46(53)55-44-28-36(18-16-14-12-2)26-42(51)48(44)40-24-34(8)20-22-38(40)32(5)6;1-8-9-10-11-20-15-23(28)26(22-14-19(4)12-13-21(22)18(2)3)24(16-20)30-25(29)17-27(5,6)7;;/h22-27,32,37-40H,3,10-21,28-30H2,1-2,4-9H3,(H2-,51,52,53,54);23-28,32,37-40H,3,11-22,29-30H2,1-2,4-10H3,(H-,50,51);14-16,21-22H,2,8-13,17H2,1,3-7H3;2*1H3/q;;;2*-1/p+2/t37-,38-,39+,40+,50?;37-,38-,39+,40+;21-,22+;;/m000../s1
• InChIKey: BTQOHKNPWXCDFX-OKTNQKKGSA-P
• XLogP: 27.30
• TPSA: 272.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 47
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2001.86
LogP ≤ 5	27.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbanide;[2-[3-hydroxy-2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-dimethylazanium;2-[[2-[3-hydroxy-2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-methylazaniumyl]acetate;[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-trimethylazanium?

The IUPAC name of carbanide;[2-[3-hydroxy-2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-dimethylazanium;2-[[2-[3-hydroxy-2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-methylazaniumyl]acetate;[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-trimethylazanium (CID 157458566) is carbanide;[2-[3-hydroxy-2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-dimethylazanium;2-[[2-[3-hydroxy-2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-methylazaniumyl]acetate;[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-trimethylazanium.

What is the SMILES notation for carbanide;[2-[3-hydroxy-2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-dimethylazanium;2-[[2-[3-hydroxy-2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-methylazaniumyl]acetate;[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-trimethylazanium?

The canonical SMILES for carbanide;[2-[3-hydroxy-2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-dimethylazanium;2-[[2-[3-hydroxy-2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-methylazaniumyl]acetate;[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-trimethylazanium is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)C[N+](C)(C)C.C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)C[N+](C)(C)CC(=O)Oc1cc(CCCCC)cc(O)c1[C@@H]1C=C(C)CC[C@H]1C(C)C.C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)C[N+](C)(CC(=O)[O-])CC(=O)Oc1cc(CCCCC)cc(O)c1[C@@H]1C=C(C)CC[C@H]1C(C)C.[CH3-].[CH3-].

What is the InChIKey of carbanide;[2-[3-hydroxy-2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-dimethylazanium;2-[[2-[3-hydroxy-2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-methylazaniumyl]acetate;[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-trimethylazanium?

The InChIKey is BTQOHKNPWXCDFX-OKTNQKKGSA-P. The full InChI is InChI=1S/C49H69NO8.C48H69NO6.C26H39NO3.2CH3/c1-10-12-14-16-35-24-41(51)48(39-22-33(7)18-20-37(39)31(3)4)43(26-35)57-46(55)29-50(9,28-45(53)54)30-47(56)58-44-27-36(17-15-13-11-2)25-42(52)49(44)40-23-34(8)19-21-38(40)32(5)6;1-11-13-15-17-35-25-41(50)47(39-23-33(7)19-21-37(39)31(3)4)43(27-35)54-45(52)29-49(9,10)30-46(53)55-44-28-36(18-16-14-12-2)26-42(51)48(44)40-24-34(8)20-22-38(40)32(5)6;1-8-9-10-11-20-15-23(28)26(22-14-19(4)12-13-21(22)18(2)3)24(16-20)30-25(29)17-27(5,6)7;;/h22-27,32,37-40H,3,10-21,28-30H2,1-2,4-9H3,(H2-,51,52,53,54);23-28,32,37-40H,3,11-22,29-30H2,1-2,4-10H3,(H-,50,51);14-16,21-22H,2,8-13,17H2,1,3-7H3;2*1H3/q;;;2*-1/p+2/t37-,38-,39+,40+,50?;37-,38-,39+,40+;21-,22+;;/m000../s1.

What are the key properties of carbanide;[2-[3-hydroxy-2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-dimethylazanium;2-[[2-[3-hydroxy-2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-methylazaniumyl]acetate;[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-trimethylazanium?

carbanide;[2-[3-hydroxy-2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-dimethylazanium;2-[[2-[3-hydroxy-2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-methylazaniumyl]acetate;[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-trimethylazanium has a molecular weight of 2001.86 g/mol, XLogP of 27.30, 47 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;[2-[3-hydroxy-2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-dimethylazanium;2-[[2-[3-hydroxy-2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-methylazaniumyl]acetate;[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-2-oxoethyl]-trimethylazanium is sourced from PubChem (CID 157458566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).