6-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N,N-diethylhexan-1-amine;hydrochloride

C18H37ClN2 — CID 54599705

IUPAC6-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N,N-diethylhexan-1-amine;hydrochloride
SMILESCCN(CC)CCCCCCN1CC2CCCCC2C1.Cl
InChIInChI=1S/C18H36N2.ClH/c1-3-19(4-2)13-9-5-6-10-14-20-15-17-11-7-8-12-18(17)16-20;/h17-18H,3-16H2,1-2H3;1H
InChIKeySRGXBOVQRMEANX-UHFFFAOYSA-N
MW316.96 g/mol
LogP4.43
Rot. Bonds9

About 6-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N,N-diethylhexan-1-amine;hydrochloride

6-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N,N-diethylhexan-1-amine;hydrochloride (PubChem CID 54599705) has the molecular formula C18H37ClN2 and a molecular weight of 316.96 g/mol. Its IUPAC name is 6-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N,N-diethylhexan-1-amine;hydrochloride.

Molecular Properties

Compound Name6-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N,N-diethylhexan-1-amine;hydrochloride
PubChem CID54599705
Molecular FormulaC18H37ClN2
Molecular Weight316.96 g/mol
Exact Mass316.26
IUPAC Name6-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N,N-diethylhexan-1-amine;hydrochloride
SMILESCCN(CC)CCCCCCN1CC2CCCCC2C1.Cl
InChIInChI=1S/C18H36N2.ClH/c1-3-19(4-2)13-9-5-6-10-14-20-15-17-11-7-8-12-18(17)16-20;/h17-18H,3-16H2,1-2H3;1H
InChIKeySRGXBOVQRMEANX-UHFFFAOYSA-N
XLogP4.43
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.96
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 6-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N,N-diethylhexan-1-amine;hydrochloride?
The IUPAC name of 6-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N,N-diethylhexan-1-amine;hydrochloride (CID 54599705) is 6-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N,N-diethylhexan-1-amine;hydrochloride.
What is the SMILES notation for 6-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N,N-diethylhexan-1-amine;hydrochloride?
The canonical SMILES for 6-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N,N-diethylhexan-1-amine;hydrochloride is CCN(CC)CCCCCCN1CC2CCCCC2C1.Cl.
What is the InChIKey of 6-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N,N-diethylhexan-1-amine;hydrochloride?
The InChIKey is SRGXBOVQRMEANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2.ClH/c1-3-19(4-2)13-9-5-6-10-14-20-15-17-11-7-8-12-18(17)16-20;/h17-18H,3-16H2,1-2H3;1H.
What are the key properties of 6-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N,N-diethylhexan-1-amine;hydrochloride?
6-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N,N-diethylhexan-1-amine;hydrochloride has a molecular weight of 316.96 g/mol, XLogP of 4.43, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N,N-diethylhexan-1-amine;hydrochloride is sourced from PubChem (CID 54599705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).