(E)-2-[4-[1-[2-[2-(1,2,4a,7,8,8a-hexahydronaphthalen-2-ylamino)-1-(3-cyclohex-3-en-1-ylcyclohexen-1-yl)ethyl]cyclohex-3-en-1-yl]propyl]cyclohexa-1,3-dien-1-yl]-6-ethylhept-1-ene-1,7-diamine

C48H73N3 — CID 67951456

IUPAC(E)-2-[4-[1-[2-[2-(1,2,4a,7,8,8a-hexahydronaphthalen-2-ylamino)-1-(3-cyclohex-3-en-1-ylcyclohexen-1-yl)ethyl]cyclohex-3-en-1-yl]propyl]cyclohexa-1,3-dien-1-yl]-6-ethylhept-1-ene-1,7-diamine
SMILESCCC(CCC/C(=C\N)/C1=CC=C(CC1)C(CC)C2CCC=CC2C(CNC3CC4CCC=CC4C=C3)C5=CC(CCC5)C6CCC=CC6)CN
InChIInChI=1S/C48H73N3/c1-3-35(32-49)14-12-21-43(33-50)38-24-26-39(27-25-38)45(4-2)46-22-10-11-23-47(46)48(34-51-44-29-28-37-17-8-9-18-41(37)31-44)42-20-13-19-40(30-42)36-15-6-5-7-16-36/h5-6,8,11,17,23-24,26,28-30,33,35-37,40-41,44-48,51H,3-4,7,9-10,12-16,18-22,25,27,31-32,34,49-50H2,1-2H3/b43-33+
InChIKeyUZNVRIHVKSHPPJ-FXLOMAGBSA-N
MW692.10 g/mol
LogP11.20
Rot. Bonds16

About (E)-2-[4-[1-[2-[2-(1,2,4a,7,8,8a-hexahydronaphthalen-2-ylamino)-1-(3-cyclohex-3-en-1-ylcyclohexen-1-yl)ethyl]cyclohex-3-en-1-yl]propyl]cyclohexa-1,3-dien-1-yl]-6-ethylhept-1-ene-1,7-diamine

(E)-2-[4-[1-[2-[2-(1,2,4a,7,8,8a-hexahydronaphthalen-2-ylamino)-1-(3-cyclohex-3-en-1-ylcyclohexen-1-yl)ethyl]cyclohex-3-en-1-yl]propyl]cyclohexa-1,3-dien-1-yl]-6-ethylhept-1-ene-1,7-diamine (PubChem CID 67951456) has the molecular formula C48H73N3 and a molecular weight of 692.10 g/mol. Its IUPAC name is (E)-2-[4-[1-[2-[2-(1,2,4a,7,8,8a-hexahydronaphthalen-2-ylamino)-1-(3-cyclohex-3-en-1-ylcyclohexen-1-yl)ethyl]cyclohex-3-en-1-yl]propyl]cyclohexa-1,3-dien-1-yl]-6-ethylhept-1-ene-1,7-diamine.

Molecular Properties

Compound Name(E)-2-[4-[1-[2-[2-(1,2,4a,7,8,8a-hexahydronaphthalen-2-ylamino)-1-(3-cyclohex-3-en-1-ylcyclohexen-1-yl)ethyl]cyclohex-3-en-1-yl]propyl]cyclohexa-1,3-dien-1-yl]-6-ethylhept-1-ene-1,7-diamine
PubChem CID67951456
Molecular FormulaC48H73N3
Molecular Weight692.10 g/mol
Exact Mass691.58
IUPAC Name(E)-2-[4-[1-[2-[2-(1,2,4a,7,8,8a-hexahydronaphthalen-2-ylamino)-1-(3-cyclohex-3-en-1-ylcyclohexen-1-yl)ethyl]cyclohex-3-en-1-yl]propyl]cyclohexa-1,3-dien-1-yl]-6-ethylhept-1-ene-1,7-diamine
SMILESCCC(CCC/C(=C\N)/C1=CC=C(CC1)C(CC)C2CCC=CC2C(CNC3CC4CCC=CC4C=C3)C5=CC(CCC5)C6CCC=CC6)CN
InChIInChI=1S/C48H73N3/c1-3-35(32-49)14-12-21-43(33-50)38-24-26-39(27-25-38)45(4-2)46-22-10-11-23-47(46)48(34-51-44-29-28-37-17-8-9-18-41(37)31-44)42-20-13-19-40(30-42)36-15-6-5-7-16-36/h5-6,8,11,17,23-24,26,28-30,33,35-37,40-41,44-48,51H,3-4,7,9-10,12-16,18-22,25,27,31-32,34,49-50H2,1-2H3/b43-33+
InChIKeyUZNVRIHVKSHPPJ-FXLOMAGBSA-N
XLogP11.20
TPSA64.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms51
Complexity1350

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.10
LogP ≤ 511.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-2-[4-[1-[2-[2-(1,2,4a,7,8,8a-hexahydronaphthalen-2-ylamino)-1-(3-cyclohex-3-en-1-ylcyclohexen-1-yl)ethyl]cyclohex-3-en-1-yl]propyl]cyclohexa-1,3-dien-1-yl]-6-ethylhept-1-ene-1,7-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[4-[1-[2-[2-(1,2,4a,7,8,8a-hexahydronaphthalen-2-ylamino)-1-(3-cyclohex-3-en-1-ylcyclohexen-1-yl)ethyl]cyclohex-3-en-1-yl]propyl]cyclohexa-1,3-dien-1-yl]-6-ethylhept-1-ene-1,7-diamine?
The IUPAC name of (E)-2-[4-[1-[2-[2-(1,2,4a,7,8,8a-hexahydronaphthalen-2-ylamino)-1-(3-cyclohex-3-en-1-ylcyclohexen-1-yl)ethyl]cyclohex-3-en-1-yl]propyl]cyclohexa-1,3-dien-1-yl]-6-ethylhept-1-ene-1,7-diamine (CID 67951456) is (E)-2-[4-[1-[2-[2-(1,2,4a,7,8,8a-hexahydronaphthalen-2-ylamino)-1-(3-cyclohex-3-en-1-ylcyclohexen-1-yl)ethyl]cyclohex-3-en-1-yl]propyl]cyclohexa-1,3-dien-1-yl]-6-ethylhept-1-ene-1,7-diamine.
What is the SMILES notation for (E)-2-[4-[1-[2-[2-(1,2,4a,7,8,8a-hexahydronaphthalen-2-ylamino)-1-(3-cyclohex-3-en-1-ylcyclohexen-1-yl)ethyl]cyclohex-3-en-1-yl]propyl]cyclohexa-1,3-dien-1-yl]-6-ethylhept-1-ene-1,7-diamine?
The canonical SMILES for (E)-2-[4-[1-[2-[2-(1,2,4a,7,8,8a-hexahydronaphthalen-2-ylamino)-1-(3-cyclohex-3-en-1-ylcyclohexen-1-yl)ethyl]cyclohex-3-en-1-yl]propyl]cyclohexa-1,3-dien-1-yl]-6-ethylhept-1-ene-1,7-diamine is CCC(CCC/C(=C\N)/C1=CC=C(CC1)C(CC)C2CCC=CC2C(CNC3CC4CCC=CC4C=C3)C5=CC(CCC5)C6CCC=CC6)CN.
What is the InChIKey of (E)-2-[4-[1-[2-[2-(1,2,4a,7,8,8a-hexahydronaphthalen-2-ylamino)-1-(3-cyclohex-3-en-1-ylcyclohexen-1-yl)ethyl]cyclohex-3-en-1-yl]propyl]cyclohexa-1,3-dien-1-yl]-6-ethylhept-1-ene-1,7-diamine?
The InChIKey is UZNVRIHVKSHPPJ-FXLOMAGBSA-N. The full InChI is InChI=1S/C48H73N3/c1-3-35(32-49)14-12-21-43(33-50)38-24-26-39(27-25-38)45(4-2)46-22-10-11-23-47(46)48(34-51-44-29-28-37-17-8-9-18-41(37)31-44)42-20-13-19-40(30-42)36-15-6-5-7-16-36/h5-6,8,11,17,23-24,26,28-30,33,35-37,40-41,44-48,51H,3-4,7,9-10,12-16,18-22,25,27,31-32,34,49-50H2,1-2H3/b43-33+.
What are the key properties of (E)-2-[4-[1-[2-[2-(1,2,4a,7,8,8a-hexahydronaphthalen-2-ylamino)-1-(3-cyclohex-3-en-1-ylcyclohexen-1-yl)ethyl]cyclohex-3-en-1-yl]propyl]cyclohexa-1,3-dien-1-yl]-6-ethylhept-1-ene-1,7-diamine?
(E)-2-[4-[1-[2-[2-(1,2,4a,7,8,8a-hexahydronaphthalen-2-ylamino)-1-(3-cyclohex-3-en-1-ylcyclohexen-1-yl)ethyl]cyclohex-3-en-1-yl]propyl]cyclohexa-1,3-dien-1-yl]-6-ethylhept-1-ene-1,7-diamine has a molecular weight of 692.10 g/mol, XLogP of 11.20, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[4-[1-[2-[2-(1,2,4a,7,8,8a-hexahydronaphthalen-2-ylamino)-1-(3-cyclohex-3-en-1-ylcyclohexen-1-yl)ethyl]cyclohex-3-en-1-yl]propyl]cyclohexa-1,3-dien-1-yl]-6-ethylhept-1-ene-1,7-diamine is sourced from PubChem (CID 67951456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).