8-[1-(8-aminooctyl)-4,5,6-tripentyl-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]octan-1-amine

C41H78N2 — CID 118396860

IUPAC8-[1-(8-aminooctyl)-4,5,6-tripentyl-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]octan-1-amine
SMILESCCCCCC1=CC(CCCCCCCCN)C(CCCCCCCCN)C2C=CC(CCCCC)C(CCCCC)C12
InChIInChI=1S/C41H78N2/c1-4-7-18-25-35-30-31-40-38(28-22-15-11-13-17-24-33-43)36(26-21-14-10-12-16-23-32-42)34-37(27-19-8-5-2)41(40)39(35)29-20-9-6-3/h30-31,34-36,38-41H,4-29,32-33,42-43H2,1-3H3
InChIKeyZVPANKGWTSUHIE-UHFFFAOYSA-N
MW599.09 g/mol
LogP12.31
Rot. Bonds28

About 8-[1-(8-aminooctyl)-4,5,6-tripentyl-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]octan-1-amine

8-[1-(8-aminooctyl)-4,5,6-tripentyl-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]octan-1-amine (PubChem CID 118396860) has the molecular formula C41H78N2 and a molecular weight of 599.09 g/mol. Its IUPAC name is 8-[1-(8-aminooctyl)-4,5,6-tripentyl-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]octan-1-amine.

Molecular Properties

Compound Name8-[1-(8-aminooctyl)-4,5,6-tripentyl-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]octan-1-amine
PubChem CID118396860
Molecular FormulaC41H78N2
Molecular Weight599.09 g/mol
Exact Mass598.62
IUPAC Name8-[1-(8-aminooctyl)-4,5,6-tripentyl-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]octan-1-amine
SMILESCCCCCC1=CC(CCCCCCCCN)C(CCCCCCCCN)C2C=CC(CCCCC)C(CCCCC)C12
InChIInChI=1S/C41H78N2/c1-4-7-18-25-35-30-31-40-38(28-22-15-11-13-17-24-33-43)36(26-21-14-10-12-16-23-32-42)34-37(27-19-8-5-2)41(40)39(35)29-20-9-6-3/h30-31,34-36,38-41H,4-29,32-33,42-43H2,1-3H3
InChIKeyZVPANKGWTSUHIE-UHFFFAOYSA-N
XLogP12.31
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.09
LogP ≤ 512.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8-[1-(8-aminooctyl)-4,5,6-tripentyl-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]octan-1-amine with MolForge

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Related Compounds

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CID 135225512
(E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)non-4-en-1-amine
CID 134817775
(E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)non-5-en-1-amine
CID 176468802
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CID 20496989
2-[1-(2-Aminoethyl)cyclohexyl]-2-(cyclohexen-1-yl)ethanamine;azane
CID 21453021
2-[1-(2-Aminoethyl)cyclohexyl]-2-(cyclohexen-1-yl)ethanamine
CID 21453022
1-(1,2,3,4,5,8-Hexahydronaphthalen-1-yl)butan-1-amine
CID 22758171
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CID 54431794
2-Octadec-9-enylpropane-1,3-diamine
CID 57160002
2-Pentyltrideca-4,8-diene-1,11-diamine
CID 57223971
1-Cyclohexyl-10-pentylundeca-3,7-diene-1,11-diamine
CID 57308248

Frequently Asked Questions

What is the IUPAC name of 8-[1-(8-aminooctyl)-4,5,6-tripentyl-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]octan-1-amine?
The IUPAC name of 8-[1-(8-aminooctyl)-4,5,6-tripentyl-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]octan-1-amine (CID 118396860) is 8-[1-(8-aminooctyl)-4,5,6-tripentyl-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]octan-1-amine.
What is the SMILES notation for 8-[1-(8-aminooctyl)-4,5,6-tripentyl-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]octan-1-amine?
The canonical SMILES for 8-[1-(8-aminooctyl)-4,5,6-tripentyl-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]octan-1-amine is CCCCCC1=CC(CCCCCCCCN)C(CCCCCCCCN)C2C=CC(CCCCC)C(CCCCC)C12.
What is the InChIKey of 8-[1-(8-aminooctyl)-4,5,6-tripentyl-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]octan-1-amine?
The InChIKey is ZVPANKGWTSUHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H78N2/c1-4-7-18-25-35-30-31-40-38(28-22-15-11-13-17-24-33-43)36(26-21-14-10-12-16-23-32-42)34-37(27-19-8-5-2)41(40)39(35)29-20-9-6-3/h30-31,34-36,38-41H,4-29,32-33,42-43H2,1-3H3.
What are the key properties of 8-[1-(8-aminooctyl)-4,5,6-tripentyl-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]octan-1-amine?
8-[1-(8-aminooctyl)-4,5,6-tripentyl-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]octan-1-amine has a molecular weight of 599.09 g/mol, XLogP of 12.31, 28 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(8-aminooctyl)-4,5,6-tripentyl-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]octan-1-amine is sourced from PubChem (CID 118396860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).