2-[2,3-dimethyl-4-[(Z)-octadec-9-enyl]phenyl]-5-(prop-2-enoylamino)pentane-2-sulfonic acid

C34H57NO4S — CID 141028767

IUPAC2-[2,3-dimethyl-4-[(Z)-octadec-9-enyl]phenyl]-5-(prop-2-enoylamino)pentane-2-sulfonic acid
SMILESC=CC(=O)NCCCC(C)(c1ccc(CCCCCCCC/C=C\CCCCCCCC)c(C)c1C)S(=O)(=O)O
InChIInChI=1S/C34H57NO4S/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-31-25-26-32(30(4)29(31)3)34(5,40(37,38)39)27-23-28-35-33(36)7-2/h7,14-15,25-26H,2,6,8-13,16-24,27-28H2,1,3-5H3,(H,35,36)(H,37,38,39)/b15-14-
InChIKeyGHPJVEVSVFWTQJ-PFONDFGASA-N
MW575.90 g/mol
LogP9.07
Rot. Bonds23

About 2-[2,3-dimethyl-4-[(Z)-octadec-9-enyl]phenyl]-5-(prop-2-enoylamino)pentane-2-sulfonic acid

2-[2,3-dimethyl-4-[(Z)-octadec-9-enyl]phenyl]-5-(prop-2-enoylamino)pentane-2-sulfonic acid (PubChem CID 141028767) has the molecular formula C34H57NO4S and a molecular weight of 575.90 g/mol. Its IUPAC name is 2-[2,3-dimethyl-4-[(Z)-octadec-9-enyl]phenyl]-5-(prop-2-enoylamino)pentane-2-sulfonic acid.

Molecular Properties

Compound Name2-[2,3-dimethyl-4-[(Z)-octadec-9-enyl]phenyl]-5-(prop-2-enoylamino)pentane-2-sulfonic acid
PubChem CID141028767
Molecular FormulaC34H57NO4S
Molecular Weight575.90 g/mol
Exact Mass575.40
IUPAC Name2-[2,3-dimethyl-4-[(Z)-octadec-9-enyl]phenyl]-5-(prop-2-enoylamino)pentane-2-sulfonic acid
SMILESC=CC(=O)NCCCC(C)(c1ccc(CCCCCCCC/C=C\CCCCCCCC)c(C)c1C)S(=O)(=O)O
InChIInChI=1S/C34H57NO4S/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-31-25-26-32(30(4)29(31)3)34(5,40(37,38)39)27-23-28-35-33(36)7-2/h7,14-15,25-26H,2,6,8-13,16-24,27-28H2,1,3-5H3,(H,35,36)(H,37,38,39)/b15-14-
InChIKeyGHPJVEVSVFWTQJ-PFONDFGASA-N
XLogP9.07
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.90
LogP ≤ 59.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[2,3-dimethyl-4-[(Z)-octadec-9-enyl]phenyl]-5-(prop-2-enoylamino)pentane-2-sulfonic acid with MolForge

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Related Compounds

2-dodecyl-3-methyl-4-[2-methyl-5-(prop-2-enoylamino)pentan-2-yl]benzenesulfonic acid
CID 141368107
N-[(Z)-nonadec-10-enyl]prop-2-enamide
CID 87771405
N-heptadecylprop-2-enamide
CID 20727742
carbonic acid;N-hexylprop-2-enamide
CID 22445987
N-[3-(hexylamino)propyl]prop-2-enamide
CID 87503959
4-[[(E)-dodec-2-enoyl]amino]butane-1-sulfonic acid
CID 101284524
1-[(Z)-octadec-9-enyl]-3-[6-[[(Z)-octadec-9-enyl]carbamoylamino]hexyl]urea
CID 159541193
N-(2-tridecylphenyl)prop-2-enamide
CID 175316873
N-hexadecyloctadec-9-enamide;sulfuric acid
CID 173436685
2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]-4-methylbenzenesulfonic acid
CID 87295154
N-[2-(4-methylundecan-4-ylsulfonyl)ethyl]prop-2-enamide
CID 138622924
N-butylprop-2-enamide;hydrofluoride
CID 174533496

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dimethyl-4-[(Z)-octadec-9-enyl]phenyl]-5-(prop-2-enoylamino)pentane-2-sulfonic acid?
The IUPAC name of 2-[2,3-dimethyl-4-[(Z)-octadec-9-enyl]phenyl]-5-(prop-2-enoylamino)pentane-2-sulfonic acid (CID 141028767) is 2-[2,3-dimethyl-4-[(Z)-octadec-9-enyl]phenyl]-5-(prop-2-enoylamino)pentane-2-sulfonic acid.
What is the SMILES notation for 2-[2,3-dimethyl-4-[(Z)-octadec-9-enyl]phenyl]-5-(prop-2-enoylamino)pentane-2-sulfonic acid?
The canonical SMILES for 2-[2,3-dimethyl-4-[(Z)-octadec-9-enyl]phenyl]-5-(prop-2-enoylamino)pentane-2-sulfonic acid is C=CC(=O)NCCCC(C)(c1ccc(CCCCCCCC/C=C\CCCCCCCC)c(C)c1C)S(=O)(=O)O.
What is the InChIKey of 2-[2,3-dimethyl-4-[(Z)-octadec-9-enyl]phenyl]-5-(prop-2-enoylamino)pentane-2-sulfonic acid?
The InChIKey is GHPJVEVSVFWTQJ-PFONDFGASA-N. The full InChI is InChI=1S/C34H57NO4S/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-31-25-26-32(30(4)29(31)3)34(5,40(37,38)39)27-23-28-35-33(36)7-2/h7,14-15,25-26H,2,6,8-13,16-24,27-28H2,1,3-5H3,(H,35,36)(H,37,38,39)/b15-14-.
What are the key properties of 2-[2,3-dimethyl-4-[(Z)-octadec-9-enyl]phenyl]-5-(prop-2-enoylamino)pentane-2-sulfonic acid?
2-[2,3-dimethyl-4-[(Z)-octadec-9-enyl]phenyl]-5-(prop-2-enoylamino)pentane-2-sulfonic acid has a molecular weight of 575.90 g/mol, XLogP of 9.07, 23 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dimethyl-4-[(Z)-octadec-9-enyl]phenyl]-5-(prop-2-enoylamino)pentane-2-sulfonic acid is sourced from PubChem (CID 141028767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).