CID 170845045

C25H43NNaO4S — CID 170845045

IUPAC—
SMILESCCCCCCCC/C=C\CCCCCCCCNc1ccc(OC)cc1S(=O)(=O)O.[Na]
InChIInChI=1S/C25H43NO4S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26-24-20-19-23(30-2)22-25(24)31(27,28)29;/h10-11,19-20,22,26H,3-9,12-18,21H2,1-2H3,(H,27,28,29);/b11-10-;
InChIKeyBBVRYVIHLDCNCY-GMFCBQQYSA-N
MW476.68 g/mol
LogP7.01
Rot. Bonds19

About CID 170845045

CID 170845045 (PubChem CID 170845045) has the molecular formula C25H43NNaO4S and a molecular weight of 476.68 g/mol.

Molecular Properties

Compound NameCID 170845045
PubChem CID170845045
Molecular FormulaC25H43NNaO4S
Molecular Weight476.68 g/mol
Exact Mass476.28
IUPAC Name—
SMILESCCCCCCCC/C=C\CCCCCCCCNc1ccc(OC)cc1S(=O)(=O)O.[Na]
InChIInChI=1S/C25H43NO4S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26-24-20-19-23(30-2)22-25(24)31(27,28)29;/h10-11,19-20,22,26H,3-9,12-18,21H2,1-2H3,(H,27,28,29);/b11-10-;
InChIKeyBBVRYVIHLDCNCY-GMFCBQQYSA-N
XLogP7.01
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.68
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-methoxy-2-[[(E)-octadec-9-enyl]amino]benzenesulfonic acid
CID 6437235
4-methoxy-2-methyl-N-nonylaniline
CID 63492120
[4-(octadec-9-enylamino)phenoxy]methanesulfonic acid
CID 154161011
2,4-dimethoxy-N-pentylaniline
CID 28570496
4-[(Z)-octadec-9-enoxy]benzenesulfonic acid
CID 88620500
N-heptyl-2,5-dimethoxybenzenesulfonamide
CID 19681274
2,5-dimethoxy-N-octylbenzenesulfonamide
CID 19681340
2-methoxy-5-[[(Z)-octadec-9-enoyl]amino]benzenesulfonic acid
CID 141223658
sodium 4-[[(Z)-octadec-9-enyl]amino]benzenesulfonate
CID 88697998
4-pentacos-4-enoyloxybenzenesulfonic acid
CID 56613888
4-triacont-4-enoyloxybenzenesulfonic acid
CID 56612759
4-tridec-4-enoyloxybenzenesulfonic acid
CID 56624036

Frequently Asked Questions

What is the IUPAC name of CID 170845045?
The IUPAC name of CID 170845045 (CID 170845045) is not available.
What is the SMILES notation for CID 170845045?
The canonical SMILES for CID 170845045 is CCCCCCCC/C=C\CCCCCCCCNc1ccc(OC)cc1S(=O)(=O)O.[Na].
What is the InChIKey of CID 170845045?
The InChIKey is BBVRYVIHLDCNCY-GMFCBQQYSA-N. The full InChI is InChI=1S/C25H43NO4S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26-24-20-19-23(30-2)22-25(24)31(27,28)29;/h10-11,19-20,22,26H,3-9,12-18,21H2,1-2H3,(H,27,28,29);/b11-10-;.
What are the key properties of CID 170845045?
CID 170845045 has a molecular weight of 476.68 g/mol, XLogP of 7.01, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170845045 is sourced from PubChem (CID 170845045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).