N-benzylhexan-1-amine;9-ethyl-6-methyl-1,2,4,7,8,9-hexahydrobenzo[f]quinoline-3,10-dione;hydrochloride

C29H41ClN2O2 — CID 70489849

IUPACN-benzylhexan-1-amine;9-ethyl-6-methyl-1,2,4,7,8,9-hexahydrobenzo[f]quinoline-3,10-dione;hydrochloride
SMILESCCC1CCc2c(C)cc3c(c2C1=O)CCC(=O)N3.CCCCCCNCc1ccccc1.Cl
InChIInChI=1S/C16H19NO2.C13H21N.ClH/c1-3-10-4-5-11-9(2)8-13-12(15(11)16(10)19)6-7-14(18)17-13;1-2-3-4-8-11-14-12-13-9-6-5-7-10-13;/h8,10H,3-7H2,1-2H3,(H,17,18);5-7,9-10,14H,2-4,8,11-12H2,1H3;1H
InChIKeyAPBSWDWVPCPXQD-UHFFFAOYSA-N
MW485.11 g/mol
LogP6.81
Rot. Bonds8

About N-benzylhexan-1-amine;9-ethyl-6-methyl-1,2,4,7,8,9-hexahydrobenzo[f]quinoline-3,10-dione;hydrochloride

N-benzylhexan-1-amine;9-ethyl-6-methyl-1,2,4,7,8,9-hexahydrobenzo[f]quinoline-3,10-dione;hydrochloride (PubChem CID 70489849) has the molecular formula C29H41ClN2O2 and a molecular weight of 485.11 g/mol. Its IUPAC name is N-benzylhexan-1-amine;9-ethyl-6-methyl-1,2,4,7,8,9-hexahydrobenzo[f]quinoline-3,10-dione;hydrochloride.

Molecular Properties

Compound NameN-benzylhexan-1-amine;9-ethyl-6-methyl-1,2,4,7,8,9-hexahydrobenzo[f]quinoline-3,10-dione;hydrochloride
PubChem CID70489849
Molecular FormulaC29H41ClN2O2
Molecular Weight485.11 g/mol
Exact Mass484.29
IUPAC NameN-benzylhexan-1-amine;9-ethyl-6-methyl-1,2,4,7,8,9-hexahydrobenzo[f]quinoline-3,10-dione;hydrochloride
SMILESCCC1CCc2c(C)cc3c(c2C1=O)CCC(=O)N3.CCCCCCNCc1ccccc1.Cl
InChIInChI=1S/C16H19NO2.C13H21N.ClH/c1-3-10-4-5-11-9(2)8-13-12(15(11)16(10)19)6-7-14(18)17-13;1-2-3-4-8-11-14-12-13-9-6-5-7-10-13;/h8,10H,3-7H2,1-2H3,(H,17,18);5-7,9-10,14H,2-4,8,11-12H2,1H3;1H
InChIKeyAPBSWDWVPCPXQD-UHFFFAOYSA-N
XLogP6.81
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.11
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzylhexan-1-amine;9-ethyl-6-methyl-1,2,4,7,8,9-hexahydrobenzo[f]quinoline-3,10-dione;hydrochloride?
The IUPAC name of N-benzylhexan-1-amine;9-ethyl-6-methyl-1,2,4,7,8,9-hexahydrobenzo[f]quinoline-3,10-dione;hydrochloride (CID 70489849) is N-benzylhexan-1-amine;9-ethyl-6-methyl-1,2,4,7,8,9-hexahydrobenzo[f]quinoline-3,10-dione;hydrochloride.
What is the SMILES notation for N-benzylhexan-1-amine;9-ethyl-6-methyl-1,2,4,7,8,9-hexahydrobenzo[f]quinoline-3,10-dione;hydrochloride?
The canonical SMILES for N-benzylhexan-1-amine;9-ethyl-6-methyl-1,2,4,7,8,9-hexahydrobenzo[f]quinoline-3,10-dione;hydrochloride is CCC1CCc2c(C)cc3c(c2C1=O)CCC(=O)N3.CCCCCCNCc1ccccc1.Cl.
What is the InChIKey of N-benzylhexan-1-amine;9-ethyl-6-methyl-1,2,4,7,8,9-hexahydrobenzo[f]quinoline-3,10-dione;hydrochloride?
The InChIKey is APBSWDWVPCPXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2.C13H21N.ClH/c1-3-10-4-5-11-9(2)8-13-12(15(11)16(10)19)6-7-14(18)17-13;1-2-3-4-8-11-14-12-13-9-6-5-7-10-13;/h8,10H,3-7H2,1-2H3,(H,17,18);5-7,9-10,14H,2-4,8,11-12H2,1H3;1H.
What are the key properties of N-benzylhexan-1-amine;9-ethyl-6-methyl-1,2,4,7,8,9-hexahydrobenzo[f]quinoline-3,10-dione;hydrochloride?
N-benzylhexan-1-amine;9-ethyl-6-methyl-1,2,4,7,8,9-hexahydrobenzo[f]quinoline-3,10-dione;hydrochloride has a molecular weight of 485.11 g/mol, XLogP of 6.81, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylhexan-1-amine;9-ethyl-6-methyl-1,2,4,7,8,9-hexahydrobenzo[f]quinoline-3,10-dione;hydrochloride is sourced from PubChem (CID 70489849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).