CID 91274950

C34H58NO7+ — CID 91274950

IUPAC—
SMILES[CH2+]c1ccc(CCC(=O)NCCCOCC(CC(C)(C)OCCC(C)(C)O)C(C)(C)OCCC(C)(C)O)cc1C(C)=O
InChIInChI=1S/C34H57NO7/c1-25-12-13-27(22-29(25)26(2)36)14-15-30(37)35-18-11-19-40-24-28(34(9,10)42-21-17-32(5,6)39)23-33(7,8)41-20-16-31(3,4)38/h12-13,22,28,38-39H,1,11,14-21,23-24H2,2-10H3/p+1
InChIKeyFTVVPFIGQQTQNM-UHFFFAOYSA-O
MW592.84 g/mol
LogP5.45
Rot. Bonds21

About CID 91274950

CID 91274950 (PubChem CID 91274950) has the molecular formula C34H58NO7+ and a molecular weight of 592.84 g/mol.

Molecular Properties

Compound NameCID 91274950
PubChem CID91274950
Molecular FormulaC34H58NO7+
Molecular Weight592.84 g/mol
Exact Mass592.42
IUPAC Name—
SMILES[CH2+]c1ccc(CCC(=O)NCCCOCC(CC(C)(C)OCCC(C)(C)O)C(C)(C)OCCC(C)(C)O)cc1C(C)=O
InChIInChI=1S/C34H57NO7/c1-25-12-13-27(22-29(25)26(2)36)14-15-30(37)35-18-11-19-40-24-28(34(9,10)42-21-17-32(5,6)39)23-33(7,8)41-20-16-31(3,4)38/h12-13,22,28,38-39H,1,11,14-21,23-24H2,2-10H3/p+1
InChIKeyFTVVPFIGQQTQNM-UHFFFAOYSA-O
XLogP5.45
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.84
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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3-(3-aminophenyl)-N-(3-propoxypropyl)propanamide
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3-(3-fluoro-4-methoxyphenyl)-N-[3-(furan-2-ylmethoxy)propyl]propanamide
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6-hydroxy-6-methyl-N-(7-phenylheptyl)heptanamide
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3-(4-methylphenyl)-N-(3-phenoxypropyl)propanamide
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N-[2-(2-butoxyethoxy)ethyl]-3-(4-propan-2-yloxyphenyl)propanamide
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3-(4-fluorophenyl)-N-[3-(3-propan-2-yloxyphenyl)propyl]propanamide
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N-(4-acetamidobutyl)-3-(3,4-dichlorophenyl)propanamide
CID 110356787

Frequently Asked Questions

What is the IUPAC name of CID 91274950?
The IUPAC name of CID 91274950 (CID 91274950) is not available.
What is the SMILES notation for CID 91274950?
The canonical SMILES for CID 91274950 is [CH2+]c1ccc(CCC(=O)NCCCOCC(CC(C)(C)OCCC(C)(C)O)C(C)(C)OCCC(C)(C)O)cc1C(C)=O.
What is the InChIKey of CID 91274950?
The InChIKey is FTVVPFIGQQTQNM-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H57NO7/c1-25-12-13-27(22-29(25)26(2)36)14-15-30(37)35-18-11-19-40-24-28(34(9,10)42-21-17-32(5,6)39)23-33(7,8)41-20-16-31(3,4)38/h12-13,22,28,38-39H,1,11,14-21,23-24H2,2-10H3/p+1.
What are the key properties of CID 91274950?
CID 91274950 has a molecular weight of 592.84 g/mol, XLogP of 5.45, 21 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91274950 is sourced from PubChem (CID 91274950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).