sodium 4-[3-[3-(pentadecan-8-ylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate

C33H51N2NaO3 — CID 139750322

IUPACsodium 4-[3-[3-(pentadecan-8-ylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate
SMILESCCCCCCCC(CCCCCCC)Nc1cccc(C(=O)c2cn(CCCC(=O)[O-])cc2C(C)C)c1.[Na+]
InChIInChI=1S/C33H52N2O3.Na/c1-5-7-9-11-13-18-28(19-14-12-10-8-6-2)34-29-20-15-17-27(23-29)33(38)31-25-35(22-16-21-32(36)37)24-30(31)26(3)4;/h15,17,20,23-26,28,34H,5-14,16,18-19,21-22H2,1-4H3,(H,36,37);/q;+1/p-1
InChIKeyUALCQRWGETUIQN-UHFFFAOYSA-M
MW546.77 g/mol
LogP4.88
Rot. Bonds21

About sodium 4-[3-[3-(pentadecan-8-ylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate

sodium 4-[3-[3-(pentadecan-8-ylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate (PubChem CID 139750322) has the molecular formula C33H51N2NaO3 and a molecular weight of 546.77 g/mol. Its IUPAC name is sodium 4-[3-[3-(pentadecan-8-ylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate.

Molecular Properties

Compound Namesodium 4-[3-[3-(pentadecan-8-ylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate
PubChem CID139750322
Molecular FormulaC33H51N2NaO3
Molecular Weight546.77 g/mol
Exact Mass546.38
IUPAC Namesodium 4-[3-[3-(pentadecan-8-ylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate
SMILESCCCCCCCC(CCCCCCC)Nc1cccc(C(=O)c2cn(CCCC(=O)[O-])cc2C(C)C)c1.[Na+]
InChIInChI=1S/C33H52N2O3.Na/c1-5-7-9-11-13-18-28(19-14-12-10-8-6-2)34-29-20-15-17-27(23-29)33(38)31-25-35(22-16-21-32(36)37)24-30(31)26(3)4;/h15,17,20,23-26,28,34H,5-14,16,18-19,21-22H2,1-4H3,(H,36,37);/q;+1/p-1
InChIKeyUALCQRWGETUIQN-UHFFFAOYSA-M
XLogP4.88
TPSA74.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.77
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium 4-[3-[3-(1,7-diphenylheptan-4-ylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate
CID 139750081
ethyl 4-[3-[3-(phenylmethoxycarbonylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate
CID 139750326
3-(octan-2-ylamino)-N-propylbenzamide
CID 43676007
3-(heptan-3-ylamino)-N-methylbenzamide
CID 63944894
sodium 4-[5-ethyl-1-methyl-4-[3-[[4-(2-methylpropyl)phenyl]methylamino]benzoyl]pyrrol-2-yl]butanoate
CID 139750094
3-(heptan-3-ylamino)-N-propan-2-ylbenzamide
CID 63945899
N-tridecan-6-ylaniline
CID 151143089
CID 174010582
CID 174010582
ethyl 5-[3-(4-aminobenzoyl)-4-propan-2-ylpyrrol-1-yl]pentanoate
CID 10736988
3-ethoxy-N-undecan-6-ylaniline
CID 63453491
antimony(3+);decanoate;bis(6-methylheptanoate)
CID 20517200
2-(3-methylanilino)octan-1-ol
CID 61049186

Frequently Asked Questions

What is the IUPAC name of sodium 4-[3-[3-(pentadecan-8-ylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate?
The IUPAC name of sodium 4-[3-[3-(pentadecan-8-ylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate (CID 139750322) is sodium 4-[3-[3-(pentadecan-8-ylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate.
What is the SMILES notation for sodium 4-[3-[3-(pentadecan-8-ylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate?
The canonical SMILES for sodium 4-[3-[3-(pentadecan-8-ylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate is CCCCCCCC(CCCCCCC)Nc1cccc(C(=O)c2cn(CCCC(=O)[O-])cc2C(C)C)c1.[Na+].
What is the InChIKey of sodium 4-[3-[3-(pentadecan-8-ylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate?
The InChIKey is UALCQRWGETUIQN-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H52N2O3.Na/c1-5-7-9-11-13-18-28(19-14-12-10-8-6-2)34-29-20-15-17-27(23-29)33(38)31-25-35(22-16-21-32(36)37)24-30(31)26(3)4;/h15,17,20,23-26,28,34H,5-14,16,18-19,21-22H2,1-4H3,(H,36,37);/q;+1/p-1.
What are the key properties of sodium 4-[3-[3-(pentadecan-8-ylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate?
sodium 4-[3-[3-(pentadecan-8-ylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate has a molecular weight of 546.77 g/mol, XLogP of 4.88, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[3-[3-(pentadecan-8-ylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate is sourced from PubChem (CID 139750322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).