(5-amino-2-methylhexyl)-ethylidene-pentylazanium

C14H31N2+ — CID 123149327

IUPAC(5-amino-2-methylhexyl)-ethylidene-pentylazanium
SMILESC/C=[N+](\CCCCC)CC(C)CCC(C)N
InChIInChI=1S/C14H31N2/c1-5-7-8-11-16(6-2)12-13(3)9-10-14(4)15/h6,13-14H,5,7-12,15H2,1-4H3/q+1/b16-6+
InChIKeyIKYNDPYSFFFVEO-OMCISZLKSA-N
MW227.42 g/mol
LogP3.04
Rot. Bonds9

About (5-amino-2-methylhexyl)-ethylidene-pentylazanium

(5-amino-2-methylhexyl)-ethylidene-pentylazanium (PubChem CID 123149327) has the molecular formula C14H31N2+ and a molecular weight of 227.42 g/mol. Its IUPAC name is (5-amino-2-methylhexyl)-ethylidene-pentylazanium.

Molecular Properties

Compound Name(5-amino-2-methylhexyl)-ethylidene-pentylazanium
PubChem CID123149327
Molecular FormulaC14H31N2+
Molecular Weight227.42 g/mol
Exact Mass227.25
IUPAC Name(5-amino-2-methylhexyl)-ethylidene-pentylazanium
SMILESC/C=[N+](\CCCCC)CC(C)CCC(C)N
InChIInChI=1S/C14H31N2/c1-5-7-8-11-16(6-2)12-13(3)9-10-14(4)15/h6,13-14H,5,7-12,15H2,1-4H3/q+1/b16-6+
InChIKeyIKYNDPYSFFFVEO-OMCISZLKSA-N
XLogP3.04
TPSA29.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.42
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-3-methyl-1-propan-2-yl-4,5-dihydro-2H-pyridin-1-ium-4-amine
CID 176920824
4-Methyl-6-methyliminohexan-2-amine
CID 23527431
[5-(Ethylideneamino)-4-methylpentan-2-yl]azanium
CID 59074131
N-(1-piperidin-4-ylpropyl)ethanimine
CID 70267551
1-N,1-N-diethyl-5-methylhexane-1,4-diamine
CID 86052588
2-(butylideneamino)-N,3-dimethylhexan-1-amine
CID 88051874
1-(2-Methylhexylideneamino)pentan-3-amine
CID 91261034
(4-Amino-2-methylpentyl)-methyl-propan-2-ylideneazanium
CID 123138008
N,3-dimethyl-N'-(3-methyliminopropyl)hexane-1,6-diamine
CID 123207374
N,3,5-trimethyl-3,4,5,6-tetrahydro-2H-azepin-6-amine
CID 123322679
4-N,2,5-trimethyl-4-N-(2-methyliminoethyl)hexane-2,4-diamine
CID 123337805
N-methyl-4-(methyliminomethyl)hexan-3-amine
CID 134172139

Frequently Asked Questions

What is the IUPAC name of (5-amino-2-methylhexyl)-ethylidene-pentylazanium?
The IUPAC name of (5-amino-2-methylhexyl)-ethylidene-pentylazanium (CID 123149327) is (5-amino-2-methylhexyl)-ethylidene-pentylazanium.
What is the SMILES notation for (5-amino-2-methylhexyl)-ethylidene-pentylazanium?
The canonical SMILES for (5-amino-2-methylhexyl)-ethylidene-pentylazanium is C/C=[N+](\CCCCC)CC(C)CCC(C)N.
What is the InChIKey of (5-amino-2-methylhexyl)-ethylidene-pentylazanium?
The InChIKey is IKYNDPYSFFFVEO-OMCISZLKSA-N. The full InChI is InChI=1S/C14H31N2/c1-5-7-8-11-16(6-2)12-13(3)9-10-14(4)15/h6,13-14H,5,7-12,15H2,1-4H3/q+1/b16-6+.
What are the key properties of (5-amino-2-methylhexyl)-ethylidene-pentylazanium?
(5-amino-2-methylhexyl)-ethylidene-pentylazanium has a molecular weight of 227.42 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-methylhexyl)-ethylidene-pentylazanium is sourced from PubChem (CID 123149327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).