[(4-hexylbenzoyl)amino]-dimethyl-propylazanium

C18H31N2O+ — CID 138469925

IUPAC[(4-hexylbenzoyl)amino]-dimethyl-propylazanium
SMILESCCCCCCc1ccc(C(=O)N[N+](C)(C)CCC)cc1
InChIInChI=1S/C18H30N2O/c1-5-7-8-9-10-16-11-13-17(14-12-16)18(21)19-20(3,4)15-6-2/h11-14H,5-10,15H2,1-4H3/p+1
InChIKeyTWBNELSPFGFKDQ-UHFFFAOYSA-O
MW291.46 g/mol
LogP3.94
Rot. Bonds9

About [(4-hexylbenzoyl)amino]-dimethyl-propylazanium

[(4-hexylbenzoyl)amino]-dimethyl-propylazanium (PubChem CID 138469925) has the molecular formula C18H31N2O+ and a molecular weight of 291.46 g/mol. Its IUPAC name is [(4-hexylbenzoyl)amino]-dimethyl-propylazanium.

Molecular Properties

Compound Name[(4-hexylbenzoyl)amino]-dimethyl-propylazanium
PubChem CID138469925
Molecular FormulaC18H31N2O+
Molecular Weight291.46 g/mol
Exact Mass291.24
IUPAC Name[(4-hexylbenzoyl)amino]-dimethyl-propylazanium
SMILESCCCCCCc1ccc(C(=O)N[N+](C)(C)CCC)cc1
InChIInChI=1S/C18H30N2O/c1-5-7-8-9-10-16-11-13-17(14-12-16)18(21)19-20(3,4)15-6-2/h11-14H,5-10,15H2,1-4H3/p+1
InChIKeyTWBNELSPFGFKDQ-UHFFFAOYSA-O
XLogP3.94
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-pentylbenzoyl bromide
CID 87349955
N'-dodecanoyl-4-heptylbenzohydrazide
CID 3103832
ethane;1-(4-hexadecylphenyl)ethanone
CID 144958905
(4-pentylbenzoyl) 4-pentylbenzoate
CID 12513442
[(4-hexylbenzoyl)amino]thiourea
CID 86158248
2-methyl-2-[(4-pentylbenzoyl)amino]propanoic acid
CID 167119423
N-(4-ethylphenyl)-4-pentylbenzamide
CID 142206594
N-(2-amino-2-iminoethyl)-4-octylbenzamide
CID 44544128
sodium 4-decylbenzoate
CID 68743346
4-octylbenzamide;hydrochloride
CID 131740255
S-(4-heptylphenyl) 4-heptylbenzenecarbothioate
CID 86014227
N-hexyl-4-propylbenzamide
CID 70894310

Frequently Asked Questions

What is the IUPAC name of [(4-hexylbenzoyl)amino]-dimethyl-propylazanium?
The IUPAC name of [(4-hexylbenzoyl)amino]-dimethyl-propylazanium (CID 138469925) is [(4-hexylbenzoyl)amino]-dimethyl-propylazanium.
What is the SMILES notation for [(4-hexylbenzoyl)amino]-dimethyl-propylazanium?
The canonical SMILES for [(4-hexylbenzoyl)amino]-dimethyl-propylazanium is CCCCCCc1ccc(C(=O)N[N+](C)(C)CCC)cc1.
What is the InChIKey of [(4-hexylbenzoyl)amino]-dimethyl-propylazanium?
The InChIKey is TWBNELSPFGFKDQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H30N2O/c1-5-7-8-9-10-16-11-13-17(14-12-16)18(21)19-20(3,4)15-6-2/h11-14H,5-10,15H2,1-4H3/p+1.
What are the key properties of [(4-hexylbenzoyl)amino]-dimethyl-propylazanium?
[(4-hexylbenzoyl)amino]-dimethyl-propylazanium has a molecular weight of 291.46 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-hexylbenzoyl)amino]-dimethyl-propylazanium is sourced from PubChem (CID 138469925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).