4-N-[1-[6,6-dimethyl-3-[3-(1-methylcyclohexyl)-3-(prop-1-en-2-ylamino)prop-1-en-2-yl]-2-bicyclo[3.1.0]hexanyl]ethenyl]-3-methylidene-2-N-prop-2-enyloct-1-ene-2,4-diamine

C35H57N3 — CID 143352556

IUPAC4-N-[1-[6,6-dimethyl-3-[3-(1-methylcyclohexyl)-3-(prop-1-en-2-ylamino)prop-1-en-2-yl]-2-bicyclo[3.1.0]hexanyl]ethenyl]-3-methylidene-2-N-prop-2-enyloct-1-ene-2,4-diamine
SMILESC=CCNC(=C)C(=C)C(CCCC)NC(=C)C1C(C(=C)C(NC(=C)C)C2(C)CCCCC2)CC2C1C2(C)C
InChIInChI=1S/C35H57N3/c1-12-14-18-30(24(5)26(7)36-21-13-2)38-27(8)31-28(22-29-32(31)34(29,9)10)25(6)33(37-23(3)4)35(11)19-16-15-17-20-35/h13,28-33,36-38H,2-3,5-8,12,14-22H2,1,4,9-11H3
InChIKeyGGRMFANSFDWQPK-UHFFFAOYSA-N
MW519.86 g/mol
LogP8.42
Rot. Bonds16

About 4-N-[1-[6,6-dimethyl-3-[3-(1-methylcyclohexyl)-3-(prop-1-en-2-ylamino)prop-1-en-2-yl]-2-bicyclo[3.1.0]hexanyl]ethenyl]-3-methylidene-2-N-prop-2-enyloct-1-ene-2,4-diamine

4-N-[1-[6,6-dimethyl-3-[3-(1-methylcyclohexyl)-3-(prop-1-en-2-ylamino)prop-1-en-2-yl]-2-bicyclo[3.1.0]hexanyl]ethenyl]-3-methylidene-2-N-prop-2-enyloct-1-ene-2,4-diamine (PubChem CID 143352556) has the molecular formula C35H57N3 and a molecular weight of 519.86 g/mol. Its IUPAC name is 4-N-[1-[6,6-dimethyl-3-[3-(1-methylcyclohexyl)-3-(prop-1-en-2-ylamino)prop-1-en-2-yl]-2-bicyclo[3.1.0]hexanyl]ethenyl]-3-methylidene-2-N-prop-2-enyloct-1-ene-2,4-diamine.

Molecular Properties

Compound Name4-N-[1-[6,6-dimethyl-3-[3-(1-methylcyclohexyl)-3-(prop-1-en-2-ylamino)prop-1-en-2-yl]-2-bicyclo[3.1.0]hexanyl]ethenyl]-3-methylidene-2-N-prop-2-enyloct-1-ene-2,4-diamine
PubChem CID143352556
Molecular FormulaC35H57N3
Molecular Weight519.86 g/mol
Exact Mass519.46
IUPAC Name4-N-[1-[6,6-dimethyl-3-[3-(1-methylcyclohexyl)-3-(prop-1-en-2-ylamino)prop-1-en-2-yl]-2-bicyclo[3.1.0]hexanyl]ethenyl]-3-methylidene-2-N-prop-2-enyloct-1-ene-2,4-diamine
SMILESC=CCNC(=C)C(=C)C(CCCC)NC(=C)C1C(C(=C)C(NC(=C)C)C2(C)CCCCC2)CC2C1C2(C)C
InChIInChI=1S/C35H57N3/c1-12-14-18-30(24(5)26(7)36-21-13-2)38-27(8)31-28(22-29-32(31)34(29,9)10)25(6)33(37-23(3)4)35(11)19-16-15-17-20-35/h13,28-33,36-38H,2-3,5-8,12,14-22H2,1,4,9-11H3
InChIKeyGGRMFANSFDWQPK-UHFFFAOYSA-N
XLogP8.42
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.86
LogP ≤ 58.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-N-[1-[6,6-dimethyl-3-[3-(1-methylcyclohexyl)-3-(prop-1-en-2-ylamino)prop-1-en-2-yl]-2-bicyclo[3.1.0]hexanyl]ethenyl]-3-methylidene-2-N-prop-2-enyloct-1-ene-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[1-[6,6-dimethyl-3-[3-(1-methylcyclohexyl)-3-(prop-1-en-2-ylamino)prop-1-en-2-yl]-2-bicyclo[3.1.0]hexanyl]ethenyl]-3-methylidene-2-N-prop-2-enyloct-1-ene-2,4-diamine?
The IUPAC name of 4-N-[1-[6,6-dimethyl-3-[3-(1-methylcyclohexyl)-3-(prop-1-en-2-ylamino)prop-1-en-2-yl]-2-bicyclo[3.1.0]hexanyl]ethenyl]-3-methylidene-2-N-prop-2-enyloct-1-ene-2,4-diamine (CID 143352556) is 4-N-[1-[6,6-dimethyl-3-[3-(1-methylcyclohexyl)-3-(prop-1-en-2-ylamino)prop-1-en-2-yl]-2-bicyclo[3.1.0]hexanyl]ethenyl]-3-methylidene-2-N-prop-2-enyloct-1-ene-2,4-diamine.
What is the SMILES notation for 4-N-[1-[6,6-dimethyl-3-[3-(1-methylcyclohexyl)-3-(prop-1-en-2-ylamino)prop-1-en-2-yl]-2-bicyclo[3.1.0]hexanyl]ethenyl]-3-methylidene-2-N-prop-2-enyloct-1-ene-2,4-diamine?
The canonical SMILES for 4-N-[1-[6,6-dimethyl-3-[3-(1-methylcyclohexyl)-3-(prop-1-en-2-ylamino)prop-1-en-2-yl]-2-bicyclo[3.1.0]hexanyl]ethenyl]-3-methylidene-2-N-prop-2-enyloct-1-ene-2,4-diamine is C=CCNC(=C)C(=C)C(CCCC)NC(=C)C1C(C(=C)C(NC(=C)C)C2(C)CCCCC2)CC2C1C2(C)C.
What is the InChIKey of 4-N-[1-[6,6-dimethyl-3-[3-(1-methylcyclohexyl)-3-(prop-1-en-2-ylamino)prop-1-en-2-yl]-2-bicyclo[3.1.0]hexanyl]ethenyl]-3-methylidene-2-N-prop-2-enyloct-1-ene-2,4-diamine?
The InChIKey is GGRMFANSFDWQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H57N3/c1-12-14-18-30(24(5)26(7)36-21-13-2)38-27(8)31-28(22-29-32(31)34(29,9)10)25(6)33(37-23(3)4)35(11)19-16-15-17-20-35/h13,28-33,36-38H,2-3,5-8,12,14-22H2,1,4,9-11H3.
What are the key properties of 4-N-[1-[6,6-dimethyl-3-[3-(1-methylcyclohexyl)-3-(prop-1-en-2-ylamino)prop-1-en-2-yl]-2-bicyclo[3.1.0]hexanyl]ethenyl]-3-methylidene-2-N-prop-2-enyloct-1-ene-2,4-diamine?
4-N-[1-[6,6-dimethyl-3-[3-(1-methylcyclohexyl)-3-(prop-1-en-2-ylamino)prop-1-en-2-yl]-2-bicyclo[3.1.0]hexanyl]ethenyl]-3-methylidene-2-N-prop-2-enyloct-1-ene-2,4-diamine has a molecular weight of 519.86 g/mol, XLogP of 8.42, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-[6,6-dimethyl-3-[3-(1-methylcyclohexyl)-3-(prop-1-en-2-ylamino)prop-1-en-2-yl]-2-bicyclo[3.1.0]hexanyl]ethenyl]-3-methylidene-2-N-prop-2-enyloct-1-ene-2,4-diamine is sourced from PubChem (CID 143352556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).