carbanide;[4-carboxy-3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]methylazanium

C24H37NO4 — CID 158233633

IUPACcarbanide;[4-carboxy-3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]methylazanium
SMILESC=C(C)C1CCC(C)=CC1c1c(OC[NH3+])cc(CCCCC)c(C(=O)O)c1O.[CH3-]
InChIInChI=1S/C23H33NO4.CH3/c1-5-6-7-8-16-12-19(28-13-24)21(22(25)20(16)23(26)27)18-11-15(4)9-10-17(18)14(2)3;/h11-12,17-18,25H,2,5-10,13,24H2,1,3-4H3,(H,26,27);1H3/q;-1/p+1
InChIKeyGEROVWXFNCAUOA-UHFFFAOYSA-O
MW403.56 g/mol
LogP4.87
Rot. Bonds9

About carbanide;[4-carboxy-3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]methylazanium

carbanide;[4-carboxy-3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]methylazanium (PubChem CID 158233633) has the molecular formula C24H37NO4 and a molecular weight of 403.56 g/mol. Its IUPAC name is carbanide;[4-carboxy-3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]methylazanium.

Molecular Properties

Compound Namecarbanide;[4-carboxy-3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]methylazanium
PubChem CID158233633
Molecular FormulaC24H37NO4
Molecular Weight403.56 g/mol
Exact Mass403.27
IUPAC Namecarbanide;[4-carboxy-3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]methylazanium
SMILESC=C(C)C1CCC(C)=CC1c1c(OC[NH3+])cc(CCCCC)c(C(=O)O)c1O.[CH3-]
InChIInChI=1S/C23H33NO4.CH3/c1-5-6-7-8-16-12-19(28-13-24)21(22(25)20(16)23(26)27)18-11-15(4)9-10-17(18)14(2)3;/h11-12,17-18,25H,2,5-10,13,24H2,1,3-4H3,(H,26,27);1H3/q;-1/p+1
InChIKeyGEROVWXFNCAUOA-UHFFFAOYSA-O
XLogP4.87
TPSA94.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.56
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(2-ethoxyethoxy)-2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid
CID 135230955
4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]-2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid
CID 135226536
4-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]-2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid
CID 134535240
2,4-dihydroxy-3-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid
CID 5315658
6-heptyl-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid
CID 154673207
2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentyl-4-[2-(2-prop-2-ynoxyethoxy)ethoxy]benzoic acid
CID 135226534
4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid
CID 135226540
2,4-dimethoxy-3-[(1S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid
CID 168807145
carbanide;chloroplatinum;bis(2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid);bis(propan-2-ylazanide)
CID 165154322
2,4-dihydroxy-3-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-propylbenzoic acid
CID 172516482
2,4-dihydroxy-3-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid;2-methylbutane;2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
CID 145383676
trideuteriomethyl 2,4-dihydroxy-3-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoate
CID 164771338

Frequently Asked Questions

What is the IUPAC name of carbanide;[4-carboxy-3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]methylazanium?
The IUPAC name of carbanide;[4-carboxy-3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]methylazanium (CID 158233633) is carbanide;[4-carboxy-3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]methylazanium.
What is the SMILES notation for carbanide;[4-carboxy-3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]methylazanium?
The canonical SMILES for carbanide;[4-carboxy-3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]methylazanium is C=C(C)C1CCC(C)=CC1c1c(OC[NH3+])cc(CCCCC)c(C(=O)O)c1O.[CH3-].
What is the InChIKey of carbanide;[4-carboxy-3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]methylazanium?
The InChIKey is GEROVWXFNCAUOA-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H33NO4.CH3/c1-5-6-7-8-16-12-19(28-13-24)21(22(25)20(16)23(26)27)18-11-15(4)9-10-17(18)14(2)3;/h11-12,17-18,25H,2,5-10,13,24H2,1,3-4H3,(H,26,27);1H3/q;-1/p+1.
What are the key properties of carbanide;[4-carboxy-3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]methylazanium?
carbanide;[4-carboxy-3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]methylazanium has a molecular weight of 403.56 g/mol, XLogP of 4.87, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;[4-carboxy-3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]methylazanium is sourced from PubChem (CID 158233633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).