benzyl-dimethyl-[4-[[4-(5-phenylpentoxy)benzoyl]amino]butyl]azanium

C31H41N2O2+ — CID 139793402

IUPACbenzyl-dimethyl-[4-[[4-(5-phenylpentoxy)benzoyl]amino]butyl]azanium
SMILESC[N+](C)(CCCCNC(=O)c1ccc(OCCCCCc2ccccc2)cc1)Cc1ccccc1
InChIInChI=1S/C31H40N2O2/c1-33(2,26-28-17-8-4-9-18-28)24-12-11-23-32-31(34)29-19-21-30(22-20-29)35-25-13-5-10-16-27-14-6-3-7-15-27/h3-4,6-9,14-15,17-22H,5,10-13,16,23-26H2,1-2H3/p+1
InChIKeyODANYOFBKWTNIN-UHFFFAOYSA-O
MW473.68 g/mol
LogP6.26
Rot. Bonds15

About benzyl-dimethyl-[4-[[4-(5-phenylpentoxy)benzoyl]amino]butyl]azanium

benzyl-dimethyl-[4-[[4-(5-phenylpentoxy)benzoyl]amino]butyl]azanium (PubChem CID 139793402) has the molecular formula C31H41N2O2+ and a molecular weight of 473.68 g/mol. Its IUPAC name is benzyl-dimethyl-[4-[[4-(5-phenylpentoxy)benzoyl]amino]butyl]azanium.

Molecular Properties

Compound Namebenzyl-dimethyl-[4-[[4-(5-phenylpentoxy)benzoyl]amino]butyl]azanium
PubChem CID139793402
Molecular FormulaC31H41N2O2+
Molecular Weight473.68 g/mol
Exact Mass473.32
IUPAC Namebenzyl-dimethyl-[4-[[4-(5-phenylpentoxy)benzoyl]amino]butyl]azanium
SMILESC[N+](C)(CCCCNC(=O)c1ccc(OCCCCCc2ccccc2)cc1)Cc1ccccc1
InChIInChI=1S/C31H40N2O2/c1-33(2,26-28-17-8-4-9-18-28)24-12-11-23-32-31(34)29-19-21-30(22-20-29)35-25-13-5-10-16-27-14-6-3-7-15-27/h3-4,6-9,14-15,17-22H,5,10-13,16,23-26H2,1-2H3/p+1
InChIKeyODANYOFBKWTNIN-UHFFFAOYSA-O
XLogP6.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.68
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[6-(4-phenylmethoxyphenoxy)hexyl]benzoyl]amino]propanoic acid
CID 67485301
methyl 3-[[4-[6-(4-phenylmethoxyphenoxy)hexyl]benzoyl]amino]propanoate
CID 67485483
4-(2-methoxyethoxy)-N-(2-phenylethyl)benzamide
CID 15943281
trimethyl-[2-[[6-(3-phenylpropoxy)naphthalene-2-carbonyl]amino]ethyl]azanium
CID 139793428
3,5-dihydroxy-N-[2-[4-(5-phenylpentoxy)phenyl]ethyl]benzamide
CID 66689343
3-[[4-[7-(4-pentylphenoxy)heptyl]benzoyl]amino]propanoic acid
CID 67486020
4-[[diiodo-[4-(8-phenyloctylcarbamoyl)phenyl]methoxy]-diiodomethyl]-N-(8-phenyloctyl)benzamide
CID 141017133
6-methoxy-N-(4-phenylbutyl)naphthalene-2-carboxamide
CID 110169894
N-[3-(4-methoxyphenyl)propyl]-4-(2-phenylsulfanylethoxy)benzamide
CID 43909022
(4-chlorophenyl)methyl-dimethyl-[2-[[3-nitro-4-(5-phenylpentoxy)benzoyl]amino]ethyl]azanium
CID 139793431
4-butoxy-N-hexadecylbenzamide
CID 4936106
4-(acetamidomethyl)-N-[4-(4-phenylmethoxyphenoxy)butyl]benzamide
CID 24672965

Frequently Asked Questions

What is the IUPAC name of benzyl-dimethyl-[4-[[4-(5-phenylpentoxy)benzoyl]amino]butyl]azanium?
The IUPAC name of benzyl-dimethyl-[4-[[4-(5-phenylpentoxy)benzoyl]amino]butyl]azanium (CID 139793402) is benzyl-dimethyl-[4-[[4-(5-phenylpentoxy)benzoyl]amino]butyl]azanium.
What is the SMILES notation for benzyl-dimethyl-[4-[[4-(5-phenylpentoxy)benzoyl]amino]butyl]azanium?
The canonical SMILES for benzyl-dimethyl-[4-[[4-(5-phenylpentoxy)benzoyl]amino]butyl]azanium is C[N+](C)(CCCCNC(=O)c1ccc(OCCCCCc2ccccc2)cc1)Cc1ccccc1.
What is the InChIKey of benzyl-dimethyl-[4-[[4-(5-phenylpentoxy)benzoyl]amino]butyl]azanium?
The InChIKey is ODANYOFBKWTNIN-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H40N2O2/c1-33(2,26-28-17-8-4-9-18-28)24-12-11-23-32-31(34)29-19-21-30(22-20-29)35-25-13-5-10-16-27-14-6-3-7-15-27/h3-4,6-9,14-15,17-22H,5,10-13,16,23-26H2,1-2H3/p+1.
What are the key properties of benzyl-dimethyl-[4-[[4-(5-phenylpentoxy)benzoyl]amino]butyl]azanium?
benzyl-dimethyl-[4-[[4-(5-phenylpentoxy)benzoyl]amino]butyl]azanium has a molecular weight of 473.68 g/mol, XLogP of 6.26, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dimethyl-[4-[[4-(5-phenylpentoxy)benzoyl]amino]butyl]azanium is sourced from PubChem (CID 139793402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).