5-[butyl-[3-[4-methylpentyl-[5-(trimethylazaniumyl)pentyl]amino]propyl]amino]pentyl-trimethylazanium

C29H66N4+2 — CID 89107362

IUPAC5-[butyl-[3-[4-methylpentyl-[5-(trimethylazaniumyl)pentyl]amino]propyl]amino]pentyl-trimethylazanium
SMILESCCCCN(CCCCC[N+](C)(C)C)CCCN(CCCCC[N+](C)(C)C)CCCC(C)C
InChIInChI=1S/C29H66N4/c1-10-11-21-30(22-14-12-16-27-32(4,5)6)25-19-26-31(24-18-20-29(2)3)23-15-13-17-28-33(7,8)9/h29H,10-28H2,1-9H3/q+2
InChIKeyQRNSXQVCZUTJCL-UHFFFAOYSA-N
MW470.88 g/mol
LogP5.97
Rot. Bonds23

About 5-[butyl-[3-[4-methylpentyl-[5-(trimethylazaniumyl)pentyl]amino]propyl]amino]pentyl-trimethylazanium

5-[butyl-[3-[4-methylpentyl-[5-(trimethylazaniumyl)pentyl]amino]propyl]amino]pentyl-trimethylazanium (PubChem CID 89107362) has the molecular formula C29H66N4+2 and a molecular weight of 470.88 g/mol. Its IUPAC name is 5-[butyl-[3-[4-methylpentyl-[5-(trimethylazaniumyl)pentyl]amino]propyl]amino]pentyl-trimethylazanium.

Molecular Properties

Compound Name5-[butyl-[3-[4-methylpentyl-[5-(trimethylazaniumyl)pentyl]amino]propyl]amino]pentyl-trimethylazanium
PubChem CID89107362
Molecular FormulaC29H66N4+2
Molecular Weight470.88 g/mol
Exact Mass470.53
IUPAC Name5-[butyl-[3-[4-methylpentyl-[5-(trimethylazaniumyl)pentyl]amino]propyl]amino]pentyl-trimethylazanium
SMILESCCCCN(CCCCC[N+](C)(C)C)CCCN(CCCCC[N+](C)(C)C)CCCC(C)C
InChIInChI=1S/C29H66N4/c1-10-11-21-30(22-14-12-16-27-32(4,5)6)25-19-26-31(24-18-20-29(2)3)23-15-13-17-28-33(7,8)9/h29H,10-28H2,1-9H3/q+2
InChIKeyQRNSXQVCZUTJCL-UHFFFAOYSA-N
XLogP5.97
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.88
LogP ≤ 55.97
H-Bond Donors ≤ 50
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

N,N-dibutyl-12-methyltridecan-1-amine
CID 139723221
N-(4-methylpentyl)-N-octyloctan-1-amine
CID 139723154
N,N-bis(4-methylpentyl)nonan-1-amine
CID 139723744
N,N-bis(4-methylpentyl)octadecan-1-amine
CID 139723718
4-methyl-N-(4-methylpentyl)-N-pentylpentan-1-amine
CID 139723855
N,N-bis(12-methyltridecyl)heptadecan-1-amine
CID 139722647
N-heptyl-7-methyl-N-(7-methyloctyl)octan-1-amine
CID 139723142
N-hexadecyl-N-(8-methylnonyl)hexadecan-1-amine
CID 139723889
N,N-bis(10-methylundecyl)hexadecan-1-amine
CID 139723319
N,N-dihexyl-12-methyltridecan-1-amine
CID 139723652
15-methyl-N,N-di(pentadecyl)hexadecan-1-amine
CID 139722859
N-(9-methyldecyl)-N-octadecyloctadecan-1-amine
CID 139722861

Frequently Asked Questions

What is the IUPAC name of 5-[butyl-[3-[4-methylpentyl-[5-(trimethylazaniumyl)pentyl]amino]propyl]amino]pentyl-trimethylazanium?
The IUPAC name of 5-[butyl-[3-[4-methylpentyl-[5-(trimethylazaniumyl)pentyl]amino]propyl]amino]pentyl-trimethylazanium (CID 89107362) is 5-[butyl-[3-[4-methylpentyl-[5-(trimethylazaniumyl)pentyl]amino]propyl]amino]pentyl-trimethylazanium.
What is the SMILES notation for 5-[butyl-[3-[4-methylpentyl-[5-(trimethylazaniumyl)pentyl]amino]propyl]amino]pentyl-trimethylazanium?
The canonical SMILES for 5-[butyl-[3-[4-methylpentyl-[5-(trimethylazaniumyl)pentyl]amino]propyl]amino]pentyl-trimethylazanium is CCCCN(CCCCC[N+](C)(C)C)CCCN(CCCCC[N+](C)(C)C)CCCC(C)C.
What is the InChIKey of 5-[butyl-[3-[4-methylpentyl-[5-(trimethylazaniumyl)pentyl]amino]propyl]amino]pentyl-trimethylazanium?
The InChIKey is QRNSXQVCZUTJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H66N4/c1-10-11-21-30(22-14-12-16-27-32(4,5)6)25-19-26-31(24-18-20-29(2)3)23-15-13-17-28-33(7,8)9/h29H,10-28H2,1-9H3/q+2.
What are the key properties of 5-[butyl-[3-[4-methylpentyl-[5-(trimethylazaniumyl)pentyl]amino]propyl]amino]pentyl-trimethylazanium?
5-[butyl-[3-[4-methylpentyl-[5-(trimethylazaniumyl)pentyl]amino]propyl]amino]pentyl-trimethylazanium has a molecular weight of 470.88 g/mol, XLogP of 5.97, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[butyl-[3-[4-methylpentyl-[5-(trimethylazaniumyl)pentyl]amino]propyl]amino]pentyl-trimethylazanium is sourced from PubChem (CID 89107362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).