sodium [carboxy-[4-[4-[3-[4-[(3S)-3-hydroxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]methyl]azanide

C34H44NNaO3 — CID 87255538

IUPACsodium [carboxy-[4-[4-[3-[4-[(3S)-3-hydroxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]methyl]azanide
SMILESCCC(CC)(c1ccc(CC[C@H](O)C(C)(C)C)c(C)c1)c1ccc(-c2ccc(C([NH-])C(=O)O)cc2)c(C)c1.[Na+]
InChIInChI=1S/C34H44NO3.Na/c1-8-34(9-2,27-16-14-24(22(3)20-27)15-19-30(36)33(5,6)7)28-17-18-29(23(4)21-28)25-10-12-26(13-11-25)31(35)32(37)38;/h10-14,16-18,20-21,30-31,35-36H,8-9,15,19H2,1-7H3,(H,37,38);/q-1;+1/t30-,31?;/m0./s1
InChIKeySEEXMKNJUYGCMN-UEMAAXKQSA-N
MW537.72 g/mol
LogP5.60
Rot. Bonds10

About sodium [carboxy-[4-[4-[3-[4-[(3S)-3-hydroxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]methyl]azanide

sodium [carboxy-[4-[4-[3-[4-[(3S)-3-hydroxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]methyl]azanide (PubChem CID 87255538) has the molecular formula C34H44NNaO3 and a molecular weight of 537.72 g/mol. Its IUPAC name is sodium [carboxy-[4-[4-[3-[4-[(3S)-3-hydroxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]methyl]azanide.

Molecular Properties

Compound Namesodium [carboxy-[4-[4-[3-[4-[(3S)-3-hydroxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]methyl]azanide
PubChem CID87255538
Molecular FormulaC34H44NNaO3
Molecular Weight537.72 g/mol
Exact Mass537.32
IUPAC Namesodium [carboxy-[4-[4-[3-[4-[(3S)-3-hydroxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]methyl]azanide
SMILESCCC(CC)(c1ccc(CC[C@H](O)C(C)(C)C)c(C)c1)c1ccc(-c2ccc(C([NH-])C(=O)O)cc2)c(C)c1.[Na+]
InChIInChI=1S/C34H44NO3.Na/c1-8-34(9-2,27-16-14-24(22(3)20-27)15-19-30(36)33(5,6)7)28-17-18-29(23(4)21-28)25-10-12-26(13-11-25)31(35)32(37)38;/h10-14,16-18,20-21,30-31,35-36H,8-9,15,19H2,1-7H3,(H,37,38);/q-1;+1/t30-,31?;/m0./s1
InChIKeySEEXMKNJUYGCMN-UEMAAXKQSA-N
XLogP5.60
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.72
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of sodium [carboxy-[4-[4-[3-[4-[(3S)-3-hydroxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]methyl]azanide?
The IUPAC name of sodium [carboxy-[4-[4-[3-[4-[(3S)-3-hydroxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]methyl]azanide (CID 87255538) is sodium [carboxy-[4-[4-[3-[4-[(3S)-3-hydroxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]methyl]azanide.
What is the SMILES notation for sodium [carboxy-[4-[4-[3-[4-[(3S)-3-hydroxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]methyl]azanide?
The canonical SMILES for sodium [carboxy-[4-[4-[3-[4-[(3S)-3-hydroxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]methyl]azanide is CCC(CC)(c1ccc(CC[C@H](O)C(C)(C)C)c(C)c1)c1ccc(-c2ccc(C([NH-])C(=O)O)cc2)c(C)c1.[Na+].
What is the InChIKey of sodium [carboxy-[4-[4-[3-[4-[(3S)-3-hydroxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]methyl]azanide?
The InChIKey is SEEXMKNJUYGCMN-UEMAAXKQSA-N. The full InChI is InChI=1S/C34H44NO3.Na/c1-8-34(9-2,27-16-14-24(22(3)20-27)15-19-30(36)33(5,6)7)28-17-18-29(23(4)21-28)25-10-12-26(13-11-25)31(35)32(37)38;/h10-14,16-18,20-21,30-31,35-36H,8-9,15,19H2,1-7H3,(H,37,38);/q-1;+1/t30-,31?;/m0./s1.
What are the key properties of sodium [carboxy-[4-[4-[3-[4-[(3S)-3-hydroxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]methyl]azanide?
sodium [carboxy-[4-[4-[3-[4-[(3S)-3-hydroxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]methyl]azanide has a molecular weight of 537.72 g/mol, XLogP of 5.60, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [carboxy-[4-[4-[3-[4-[(3S)-3-hydroxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]methyl]azanide is sourced from PubChem (CID 87255538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).