CID 67704562

C26H47NNaO3 — CID 67704562

IUPAC—
SMILESCCCCCCCCC=CCCCCCCCC(=O)NC1CCC(C)(C(=O)O)CC1.[Na]
InChIInChI=1S/C26H47NO3.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(28)27-23-19-21-26(2,22-20-23)25(29)30;/h10-11,23H,3-9,12-22H2,1-2H3,(H,27,28)(H,29,30);
InChIKeySUAMTLGTFBKCIW-UHFFFAOYSA-N
MW444.66 g/mol
LogP6.79
Rot. Bonds17

About CID 67704562

CID 67704562 (PubChem CID 67704562) has the molecular formula C26H47NNaO3 and a molecular weight of 444.66 g/mol.

Molecular Properties

Compound NameCID 67704562
PubChem CID67704562
Molecular FormulaC26H47NNaO3
Molecular Weight444.66 g/mol
Exact Mass444.35
IUPAC Name—
SMILESCCCCCCCCC=CCCCCCCCC(=O)NC1CCC(C)(C(=O)O)CC1.[Na]
InChIInChI=1S/C26H47NO3.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(28)27-23-19-21-26(2,22-20-23)25(29)30;/h10-11,23H,3-9,12-22H2,1-2H3,(H,27,28)(H,29,30);
InChIKeySUAMTLGTFBKCIW-UHFFFAOYSA-N
XLogP6.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.66
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[1-(2-Carboxypentyl)cyclopent-3-ene-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 19775785
3-{1-[(cis-4-Ethoxycarbonyl-cyclohexyl)carbamoyl]-cyclopentyl}-2-(cyclohex-2-enyl)propanoic acid
CID 19775802
2-[[1-[(4-Ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]pent-4-enoic acid
CID 19775861
1-[(Octadec-9-enoylamino)methyl]cyclohexane-1-carboxylic acid
CID 68117559
4-[(2-Methylpropan-2-yl)oxycarbonylamino]-1-prop-2-enylcyclohexane-1-carboxylic acid
CID 69307681
2-[1-[[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]methyl]cyclohexyl]acetic acid
CID 71061799
2-[1-[(Docosa-4,7,10,13,16,19-hexaenoylamino)methyl]cyclohexyl]acetic acid
CID 77998811
6-Acetamido-3-methylbicyclo[3.2.1]oct-1(7)-ene-3-carboxylic acid
CID 118264780
4-[(1-Ethenylcyclobutanecarbonyl)amino]cyclohexane-1-carboxylic acid
CID 143093613
4-(tert-butylamino)cyclohexane-1-carboxylic acid;N-tert-butylcyclohex-3-en-1-amine
CID 160793218
4-(But-3-enoylamino)cyclohexane-1-carboxylic acid
CID 10584607
4-(Cyclohex-3-ene-1-carbonylamino)cyclohexane-1-carboxylic acid
CID 60808865

Frequently Asked Questions

What is the IUPAC name of CID 67704562?
The IUPAC name of CID 67704562 (CID 67704562) is not available.
What is the SMILES notation for CID 67704562?
The canonical SMILES for CID 67704562 is CCCCCCCCC=CCCCCCCCC(=O)NC1CCC(C)(C(=O)O)CC1.[Na].
What is the InChIKey of CID 67704562?
The InChIKey is SUAMTLGTFBKCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47NO3.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(28)27-23-19-21-26(2,22-20-23)25(29)30;/h10-11,23H,3-9,12-22H2,1-2H3,(H,27,28)(H,29,30);.
What are the key properties of CID 67704562?
CID 67704562 has a molecular weight of 444.66 g/mol, XLogP of 6.79, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67704562 is sourced from PubChem (CID 67704562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).