1-[4-[4-[4-(cyclohexen-1-yl)-4,4a-dihydronaphthalen-1-yl]-4,4a,5,6-tetrahydronaphthalen-1-yl]cyclohexen-1-yl]-5-ethylhexane-1,6-diamine

C40H54N2 — CID 88530143

IUPAC1-[4-[4-[4-(cyclohexen-1-yl)-4,4a-dihydronaphthalen-1-yl]-4,4a,5,6-tetrahydronaphthalen-1-yl]cyclohexen-1-yl]-5-ethylhexane-1,6-diamine
SMILESCCC(CN)CCCC(N)C1=CCC(C2=C3C=CCCC3C(C3=C4C=CC=CC4C(C4=CCCCC4)C=C3)C=C2)CC1
InChIInChI=1S/C40H54N2/c1-2-28(27-41)11-10-18-40(42)31-21-19-30(20-22-31)33-24-26-39(37-17-9-7-15-35(33)37)38-25-23-32(29-12-4-3-5-13-29)34-14-6-8-16-36(34)38/h6-8,12,14-16,21,23-26,28,30,32,34,37,39-40H,2-5,9-11,13,17-20,22,27,41-42H2,1H3
InChIKeyUXEJLQRMCPFQSC-UHFFFAOYSA-N
MW562.89 g/mol
LogP9.37
Rot. Bonds10

About 1-[4-[4-[4-(cyclohexen-1-yl)-4,4a-dihydronaphthalen-1-yl]-4,4a,5,6-tetrahydronaphthalen-1-yl]cyclohexen-1-yl]-5-ethylhexane-1,6-diamine

1-[4-[4-[4-(cyclohexen-1-yl)-4,4a-dihydronaphthalen-1-yl]-4,4a,5,6-tetrahydronaphthalen-1-yl]cyclohexen-1-yl]-5-ethylhexane-1,6-diamine (PubChem CID 88530143) has the molecular formula C40H54N2 and a molecular weight of 562.89 g/mol. Its IUPAC name is 1-[4-[4-[4-(cyclohexen-1-yl)-4,4a-dihydronaphthalen-1-yl]-4,4a,5,6-tetrahydronaphthalen-1-yl]cyclohexen-1-yl]-5-ethylhexane-1,6-diamine.

Molecular Properties

Compound Name1-[4-[4-[4-(cyclohexen-1-yl)-4,4a-dihydronaphthalen-1-yl]-4,4a,5,6-tetrahydronaphthalen-1-yl]cyclohexen-1-yl]-5-ethylhexane-1,6-diamine
PubChem CID88530143
Molecular FormulaC40H54N2
Molecular Weight562.89 g/mol
Exact Mass562.43
IUPAC Name1-[4-[4-[4-(cyclohexen-1-yl)-4,4a-dihydronaphthalen-1-yl]-4,4a,5,6-tetrahydronaphthalen-1-yl]cyclohexen-1-yl]-5-ethylhexane-1,6-diamine
SMILESCCC(CN)CCCC(N)C1=CCC(C2=C3C=CCCC3C(C3=C4C=CC=CC4C(C4=CCCCC4)C=C3)C=C2)CC1
InChIInChI=1S/C40H54N2/c1-2-28(27-41)11-10-18-40(42)31-21-19-30(20-22-31)33-24-26-39(37-17-9-7-15-35(33)37)38-25-23-32(29-12-4-3-5-13-29)34-14-6-8-16-36(34)38/h6-8,12,14-16,21,23-26,28,30,32,34,37,39-40H,2-5,9-11,13,17-20,22,27,41-42H2,1H3
InChIKeyUXEJLQRMCPFQSC-UHFFFAOYSA-N
XLogP9.37
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.89
LogP ≤ 59.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-(cyclohexen-1-yl)-4,4a-dihydronaphthalen-1-yl]-4,4a,5,6-tetrahydronaphthalen-1-yl]cyclohexen-1-yl]-5-ethylhexane-1,6-diamine?
The IUPAC name of 1-[4-[4-[4-(cyclohexen-1-yl)-4,4a-dihydronaphthalen-1-yl]-4,4a,5,6-tetrahydronaphthalen-1-yl]cyclohexen-1-yl]-5-ethylhexane-1,6-diamine (CID 88530143) is 1-[4-[4-[4-(cyclohexen-1-yl)-4,4a-dihydronaphthalen-1-yl]-4,4a,5,6-tetrahydronaphthalen-1-yl]cyclohexen-1-yl]-5-ethylhexane-1,6-diamine.
What is the SMILES notation for 1-[4-[4-[4-(cyclohexen-1-yl)-4,4a-dihydronaphthalen-1-yl]-4,4a,5,6-tetrahydronaphthalen-1-yl]cyclohexen-1-yl]-5-ethylhexane-1,6-diamine?
The canonical SMILES for 1-[4-[4-[4-(cyclohexen-1-yl)-4,4a-dihydronaphthalen-1-yl]-4,4a,5,6-tetrahydronaphthalen-1-yl]cyclohexen-1-yl]-5-ethylhexane-1,6-diamine is CCC(CN)CCCC(N)C1=CCC(C2=C3C=CCCC3C(C3=C4C=CC=CC4C(C4=CCCCC4)C=C3)C=C2)CC1.
What is the InChIKey of 1-[4-[4-[4-(cyclohexen-1-yl)-4,4a-dihydronaphthalen-1-yl]-4,4a,5,6-tetrahydronaphthalen-1-yl]cyclohexen-1-yl]-5-ethylhexane-1,6-diamine?
The InChIKey is UXEJLQRMCPFQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54N2/c1-2-28(27-41)11-10-18-40(42)31-21-19-30(20-22-31)33-24-26-39(37-17-9-7-15-35(33)37)38-25-23-32(29-12-4-3-5-13-29)34-14-6-8-16-36(34)38/h6-8,12,14-16,21,23-26,28,30,32,34,37,39-40H,2-5,9-11,13,17-20,22,27,41-42H2,1H3.
What are the key properties of 1-[4-[4-[4-(cyclohexen-1-yl)-4,4a-dihydronaphthalen-1-yl]-4,4a,5,6-tetrahydronaphthalen-1-yl]cyclohexen-1-yl]-5-ethylhexane-1,6-diamine?
1-[4-[4-[4-(cyclohexen-1-yl)-4,4a-dihydronaphthalen-1-yl]-4,4a,5,6-tetrahydronaphthalen-1-yl]cyclohexen-1-yl]-5-ethylhexane-1,6-diamine has a molecular weight of 562.89 g/mol, XLogP of 9.37, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-(cyclohexen-1-yl)-4,4a-dihydronaphthalen-1-yl]-4,4a,5,6-tetrahydronaphthalen-1-yl]cyclohexen-1-yl]-5-ethylhexane-1,6-diamine is sourced from PubChem (CID 88530143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).