carbanide;2-[1,1-dimethyl-3-[(4-octylphenyl)carbamoylamino]piperidin-1-ium-3-yl]acetic acid;2-[1,1-dimethyl-4-[(4-octylphenyl)carbamoylamino]piperidin-1-ium-4-yl]acetic acid;2-[1-methyl-4-[(4-pentylphenyl)sulfonylamino]piperidin-4-yl]acetic acid;trimethyl-[(2R)-4-oxo-2-[(3-phenoxyphenyl)carbamoylamino]pentyl]azanium

C89H141N11O13S+2 — CID 159345446

IUPACcarbanide;2-[1,1-dimethyl-3-[(4-octylphenyl)carbamoylamino]piperidin-1-ium-3-yl]acetic acid;2-[1,1-dimethyl-4-[(4-octylphenyl)carbamoylamino]piperidin-1-ium-4-yl]acetic acid;2-[1-methyl-4-[(4-pentylphenyl)sulfonylamino]piperidin-4-yl]acetic acid;trimethyl-[(2R)-4-oxo-2-[(3-phenoxyphenyl)carbamoylamino]pentyl]azanium
SMILESCC(=O)C[C@H](C[N+](C)(C)C)NC(=O)Nc1cccc(Oc2ccccc2)c1.CCCCCCCCc1ccc(NC(=O)NC2(CC(=O)O)CCC[N+](C)(C)C2)cc1.CCCCCCCCc1ccc(NC(=O)NC2(CC(=O)O)CC[N+](C)(C)CC2)cc1.CCCCCc1ccc(S(=O)(=O)NC2(CC(=O)O)CCN(C)CC2)cc1.[CH3-]
InChIInChI=1S/2C24H39N3O3.C21H27N3O3.C19H30N2O4S.CH3/c1-4-5-6-7-8-9-11-20-12-14-21(15-13-20)25-23(30)26-24(18-22(28)29)16-10-17-27(2,3)19-24;1-4-5-6-7-8-9-10-20-11-13-21(14-12-20)25-23(30)26-24(19-22(28)29)15-17-27(2,3)18-16-24;1-16(25)13-18(15-24(2,3)4)23-21(26)22-17-9-8-12-20(14-17)27-19-10-6-5-7-11-19;1-3-4-5-6-16-7-9-17(10-8-16)26(24,25)20-19(15-18(22)23)11-13-21(2)14-12-19;/h12-15H,4-11,16-19H2,1-3H3,(H2-,25,26,28,29,30);11-14H,4-10,15-19H2,1-3H3,(H2-,25,26,28,29,30);5-12,14,18H,13,15H2,1-4H3,(H-,22,23,26);7-10,20H,3-6,11-15H2,1-2H3,(H,22,23);1H3/q;;;;-1/p+3/t;;18-;;/m..1../s1
InChIKeyLGQZOLZSZRVURJ-CFIZWZCASA-Q
MW1605.24 g/mol
LogP16.33
Rot. Bonds39

About carbanide;2-[1,1-dimethyl-3-[(4-octylphenyl)carbamoylamino]piperidin-1-ium-3-yl]acetic acid;2-[1,1-dimethyl-4-[(4-octylphenyl)carbamoylamino]piperidin-1-ium-4-yl]acetic acid;2-[1-methyl-4-[(4-pentylphenyl)sulfonylamino]piperidin-4-yl]acetic acid;trimethyl-[(2R)-4-oxo-2-[(3-phenoxyphenyl)carbamoylamino]pentyl]azanium

carbanide;2-[1,1-dimethyl-3-[(4-octylphenyl)carbamoylamino]piperidin-1-ium-3-yl]acetic acid;2-[1,1-dimethyl-4-[(4-octylphenyl)carbamoylamino]piperidin-1-ium-4-yl]acetic acid;2-[1-methyl-4-[(4-pentylphenyl)sulfonylamino]piperidin-4-yl]acetic acid;trimethyl-[(2R)-4-oxo-2-[(3-phenoxyphenyl)carbamoylamino]pentyl]azanium (PubChem CID 159345446) has the molecular formula C89H141N11O13S+2 and a molecular weight of 1605.24 g/mol. Its IUPAC name is carbanide;2-[1,1-dimethyl-3-[(4-octylphenyl)carbamoylamino]piperidin-1-ium-3-yl]acetic acid;2-[1,1-dimethyl-4-[(4-octylphenyl)carbamoylamino]piperidin-1-ium-4-yl]acetic acid;2-[1-methyl-4-[(4-pentylphenyl)sulfonylamino]piperidin-4-yl]acetic acid;trimethyl-[(2R)-4-oxo-2-[(3-phenoxyphenyl)carbamoylamino]pentyl]azanium.

Molecular Properties

Compound Namecarbanide;2-[1,1-dimethyl-3-[(4-octylphenyl)carbamoylamino]piperidin-1-ium-3-yl]acetic acid;2-[1,1-dimethyl-4-[(4-octylphenyl)carbamoylamino]piperidin-1-ium-4-yl]acetic acid;2-[1-methyl-4-[(4-pentylphenyl)sulfonylamino]piperidin-4-yl]acetic acid;trimethyl-[(2R)-4-oxo-2-[(3-phenoxyphenyl)carbamoylamino]pentyl]azanium
PubChem CID159345446
Molecular FormulaC89H141N11O13S+2
Molecular Weight1605.24 g/mol
Exact Mass1604.04
IUPAC Namecarbanide;2-[1,1-dimethyl-3-[(4-octylphenyl)carbamoylamino]piperidin-1-ium-3-yl]acetic acid;2-[1,1-dimethyl-4-[(4-octylphenyl)carbamoylamino]piperidin-1-ium-4-yl]acetic acid;2-[1-methyl-4-[(4-pentylphenyl)sulfonylamino]piperidin-4-yl]acetic acid;trimethyl-[(2R)-4-oxo-2-[(3-phenoxyphenyl)carbamoylamino]pentyl]azanium
SMILESCC(=O)C[C@H](C[N+](C)(C)C)NC(=O)Nc1cccc(Oc2ccccc2)c1.CCCCCCCCc1ccc(NC(=O)NC2(CC(=O)O)CCC[N+](C)(C)C2)cc1.CCCCCCCCc1ccc(NC(=O)NC2(CC(=O)O)CC[N+](C)(C)CC2)cc1.CCCCCc1ccc(S(=O)(=O)NC2(CC(=O)O)CCN(C)CC2)cc1.[CH3-]
InChIInChI=1S/2C24H39N3O3.C21H27N3O3.C19H30N2O4S.CH3/c1-4-5-6-7-8-9-11-20-12-14-21(15-13-20)25-23(30)26-24(18-22(28)29)16-10-17-27(2,3)19-24;1-4-5-6-7-8-9-10-20-11-13-21(14-12-20)25-23(30)26-24(19-22(28)29)15-17-27(2,3)18-16-24;1-16(25)13-18(15-24(2,3)4)23-21(26)22-17-9-8-12-20(14-17)27-19-10-6-5-7-11-19;1-3-4-5-6-16-7-9-17(10-8-16)26(24,25)20-19(15-18(22)23)11-13-21(2)14-12-19;/h12-15H,4-11,16-19H2,1-3H3,(H2-,25,26,28,29,30);11-14H,4-10,15-19H2,1-3H3,(H2-,25,26,28,29,30);5-12,14,18H,13,15H2,1-4H3,(H-,22,23,26);7-10,20H,3-6,11-15H2,1-2H3,(H,22,23);1H3/q;;;;-1/p+3/t;;18-;;/m..1../s1
InChIKeyLGQZOLZSZRVURJ-CFIZWZCASA-Q
XLogP16.33
TPSA311.00 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds39
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001605.24
LogP ≤ 516.33
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze carbanide;2-[1,1-dimethyl-3-[(4-octylphenyl)carbamoylamino]piperidin-1-ium-3-yl]acetic acid;2-[1,1-dimethyl-4-[(4-octylphenyl)carbamoylamino]piperidin-1-ium-4-yl]acetic acid;2-[1-methyl-4-[(4-pentylphenyl)sulfonylamino]piperidin-4-yl]acetic acid;trimethyl-[(2R)-4-oxo-2-[(3-phenoxyphenyl)carbamoylamino]pentyl]azanium with MolForge

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Related Compounds

2-[1,1-dimethyl-4-[(4-pentylphenyl)sulfonylamino]piperidin-1-ium-4-yl]acetate
CID 71463291
[2-[1,1-dimethyl-3-[(4-octylphenyl)carbamoylamino]pyrrolidin-1-ium-3-yl]acetyl] 2,2,2-trifluoroacetate
CID 87183333
[2-[[3-(benzenesulfonamido)phenyl]carbamoylamino]-3-carboxypropyl]-trimethylazanium
CID 74424924
1-[3-(2-hydroxyprop-2-enyl)-1,1-dimethylazetidin-1-ium-3-yl]-3-(4-octylphenyl)urea
CID 58109942
[2-[1-methyl-4-[(4-pentylphenyl)sulfonylamino]piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate
CID 87183328
1-[1,1-dimethyl-4-(4-pentylanilino)piperidin-1-ium-4-yl]propan-2-one
CID 71030102
2-[1-[[3-(methoxymethyl)phenyl]carbamoylamino]cyclobutyl]acetic acid
CID 79842234
4-(dimethylamino)-3-[(4-pentylphenyl)carbamoylamino]butanoic acid
CID 163799275
[3-carboxy-2-[[4-(octoxycarbonylamino)phenyl]sulfonylamino]propyl]-trimethylazanium
CID 69173184
N-(4-anilinophenyl)-4-hexylbenzenesulfonamide
CID 84552335
[(2S)-3-carboxy-2-[[4-[2-(4-pentylphenyl)ethyl]phenyl]sulfamoylamino]propyl]-trimethylazanium
CID 91508621
[(2R)-3-carboxy-2-[(4-phenylmethoxyphenyl)carbamoylamino]propyl]-trimethylazanium
CID 25065916

Frequently Asked Questions

What is the IUPAC name of carbanide;2-[1,1-dimethyl-3-[(4-octylphenyl)carbamoylamino]piperidin-1-ium-3-yl]acetic acid;2-[1,1-dimethyl-4-[(4-octylphenyl)carbamoylamino]piperidin-1-ium-4-yl]acetic acid;2-[1-methyl-4-[(4-pentylphenyl)sulfonylamino]piperidin-4-yl]acetic acid;trimethyl-[(2R)-4-oxo-2-[(3-phenoxyphenyl)carbamoylamino]pentyl]azanium?
The IUPAC name of carbanide;2-[1,1-dimethyl-3-[(4-octylphenyl)carbamoylamino]piperidin-1-ium-3-yl]acetic acid;2-[1,1-dimethyl-4-[(4-octylphenyl)carbamoylamino]piperidin-1-ium-4-yl]acetic acid;2-[1-methyl-4-[(4-pentylphenyl)sulfonylamino]piperidin-4-yl]acetic acid;trimethyl-[(2R)-4-oxo-2-[(3-phenoxyphenyl)carbamoylamino]pentyl]azanium (CID 159345446) is carbanide;2-[1,1-dimethyl-3-[(4-octylphenyl)carbamoylamino]piperidin-1-ium-3-yl]acetic acid;2-[1,1-dimethyl-4-[(4-octylphenyl)carbamoylamino]piperidin-1-ium-4-yl]acetic acid;2-[1-methyl-4-[(4-pentylphenyl)sulfonylamino]piperidin-4-yl]acetic acid;trimethyl-[(2R)-4-oxo-2-[(3-phenoxyphenyl)carbamoylamino]pentyl]azanium.
What is the SMILES notation for carbanide;2-[1,1-dimethyl-3-[(4-octylphenyl)carbamoylamino]piperidin-1-ium-3-yl]acetic acid;2-[1,1-dimethyl-4-[(4-octylphenyl)carbamoylamino]piperidin-1-ium-4-yl]acetic acid;2-[1-methyl-4-[(4-pentylphenyl)sulfonylamino]piperidin-4-yl]acetic acid;trimethyl-[(2R)-4-oxo-2-[(3-phenoxyphenyl)carbamoylamino]pentyl]azanium?
The canonical SMILES for carbanide;2-[1,1-dimethyl-3-[(4-octylphenyl)carbamoylamino]piperidin-1-ium-3-yl]acetic acid;2-[1,1-dimethyl-4-[(4-octylphenyl)carbamoylamino]piperidin-1-ium-4-yl]acetic acid;2-[1-methyl-4-[(4-pentylphenyl)sulfonylamino]piperidin-4-yl]acetic acid;trimethyl-[(2R)-4-oxo-2-[(3-phenoxyphenyl)carbamoylamino]pentyl]azanium is CC(=O)C[C@H](C[N+](C)(C)C)NC(=O)Nc1cccc(Oc2ccccc2)c1.CCCCCCCCc1ccc(NC(=O)NC2(CC(=O)O)CCC[N+](C)(C)C2)cc1.CCCCCCCCc1ccc(NC(=O)NC2(CC(=O)O)CC[N+](C)(C)CC2)cc1.CCCCCc1ccc(S(=O)(=O)NC2(CC(=O)O)CCN(C)CC2)cc1.[CH3-].
What is the InChIKey of carbanide;2-[1,1-dimethyl-3-[(4-octylphenyl)carbamoylamino]piperidin-1-ium-3-yl]acetic acid;2-[1,1-dimethyl-4-[(4-octylphenyl)carbamoylamino]piperidin-1-ium-4-yl]acetic acid;2-[1-methyl-4-[(4-pentylphenyl)sulfonylamino]piperidin-4-yl]acetic acid;trimethyl-[(2R)-4-oxo-2-[(3-phenoxyphenyl)carbamoylamino]pentyl]azanium?
The InChIKey is LGQZOLZSZRVURJ-CFIZWZCASA-Q. The full InChI is InChI=1S/2C24H39N3O3.C21H27N3O3.C19H30N2O4S.CH3/c1-4-5-6-7-8-9-11-20-12-14-21(15-13-20)25-23(30)26-24(18-22(28)29)16-10-17-27(2,3)19-24;1-4-5-6-7-8-9-10-20-11-13-21(14-12-20)25-23(30)26-24(19-22(28)29)15-17-27(2,3)18-16-24;1-16(25)13-18(15-24(2,3)4)23-21(26)22-17-9-8-12-20(14-17)27-19-10-6-5-7-11-19;1-3-4-5-6-16-7-9-17(10-8-16)26(24,25)20-19(15-18(22)23)11-13-21(2)14-12-19;/h12-15H,4-11,16-19H2,1-3H3,(H2-,25,26,28,29,30);11-14H,4-10,15-19H2,1-3H3,(H2-,25,26,28,29,30);5-12,14,18H,13,15H2,1-4H3,(H-,22,23,26);7-10,20H,3-6,11-15H2,1-2H3,(H,22,23);1H3/q;;;;-1/p+3/t;;18-;;/m..1../s1.
What are the key properties of carbanide;2-[1,1-dimethyl-3-[(4-octylphenyl)carbamoylamino]piperidin-1-ium-3-yl]acetic acid;2-[1,1-dimethyl-4-[(4-octylphenyl)carbamoylamino]piperidin-1-ium-4-yl]acetic acid;2-[1-methyl-4-[(4-pentylphenyl)sulfonylamino]piperidin-4-yl]acetic acid;trimethyl-[(2R)-4-oxo-2-[(3-phenoxyphenyl)carbamoylamino]pentyl]azanium?
carbanide;2-[1,1-dimethyl-3-[(4-octylphenyl)carbamoylamino]piperidin-1-ium-3-yl]acetic acid;2-[1,1-dimethyl-4-[(4-octylphenyl)carbamoylamino]piperidin-1-ium-4-yl]acetic acid;2-[1-methyl-4-[(4-pentylphenyl)sulfonylamino]piperidin-4-yl]acetic acid;trimethyl-[(2R)-4-oxo-2-[(3-phenoxyphenyl)carbamoylamino]pentyl]azanium has a molecular weight of 1605.24 g/mol, XLogP of 16.33, 39 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;2-[1,1-dimethyl-3-[(4-octylphenyl)carbamoylamino]piperidin-1-ium-3-yl]acetic acid;2-[1,1-dimethyl-4-[(4-octylphenyl)carbamoylamino]piperidin-1-ium-4-yl]acetic acid;2-[1-methyl-4-[(4-pentylphenyl)sulfonylamino]piperidin-4-yl]acetic acid;trimethyl-[(2R)-4-oxo-2-[(3-phenoxyphenyl)carbamoylamino]pentyl]azanium is sourced from PubChem (CID 159345446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).