2-N-[(3Z,5E)-4,5-dimethyl-2-prop-1-enylidenehepta-3,5-dienyl]-7-N,6,6-trimethyl-5-methylidene-3-prop-2-enyliminonon-1-ene-2,7-diamine;ethane;fluoromethane

C31H54FN3 — CID 143346739

IUPAC2-N-[(3Z,5E)-4,5-dimethyl-2-prop-1-enylidenehepta-3,5-dienyl]-7-N,6,6-trimethyl-5-methylidene-3-prop-2-enyliminonon-1-ene-2,7-diamine;ethane;fluoromethane
SMILESC=CC/N=C(/CC(=C)C(C)(C)C(CC)NC)C(=C)NCC(=C=CC)/C=C(C)\C(C)=C\C.CC.CF
InChIInChI=1S/C28H45N3.C2H6.CH3F/c1-12-16-25(18-22(6)21(5)14-3)20-31-24(8)26(30-17-13-2)19-23(7)28(9,10)27(15-4)29-11;2*1-2/h12-14,18,27,29,31H,2,7-8,15,17,19-20H2,1,3-6,9-11H3;1-2H3;1H3/b21-14+,22-18-,30-26-;;
InChIKeyCGVBWRFIQZYWHP-KRIXEEEQSA-N
MW487.79 g/mol
LogP8.31
Rot. Bonds14

About 2-N-[(3Z,5E)-4,5-dimethyl-2-prop-1-enylidenehepta-3,5-dienyl]-7-N,6,6-trimethyl-5-methylidene-3-prop-2-enyliminonon-1-ene-2,7-diamine;ethane;fluoromethane

2-N-[(3Z,5E)-4,5-dimethyl-2-prop-1-enylidenehepta-3,5-dienyl]-7-N,6,6-trimethyl-5-methylidene-3-prop-2-enyliminonon-1-ene-2,7-diamine;ethane;fluoromethane (PubChem CID 143346739) has the molecular formula C31H54FN3 and a molecular weight of 487.79 g/mol. Its IUPAC name is 2-N-[(3Z,5E)-4,5-dimethyl-2-prop-1-enylidenehepta-3,5-dienyl]-7-N,6,6-trimethyl-5-methylidene-3-prop-2-enyliminonon-1-ene-2,7-diamine;ethane;fluoromethane.

Molecular Properties

Compound Name2-N-[(3Z,5E)-4,5-dimethyl-2-prop-1-enylidenehepta-3,5-dienyl]-7-N,6,6-trimethyl-5-methylidene-3-prop-2-enyliminonon-1-ene-2,7-diamine;ethane;fluoromethane
PubChem CID143346739
Molecular FormulaC31H54FN3
Molecular Weight487.79 g/mol
Exact Mass487.43
IUPAC Name2-N-[(3Z,5E)-4,5-dimethyl-2-prop-1-enylidenehepta-3,5-dienyl]-7-N,6,6-trimethyl-5-methylidene-3-prop-2-enyliminonon-1-ene-2,7-diamine;ethane;fluoromethane
SMILESC=CC/N=C(/CC(=C)C(C)(C)C(CC)NC)C(=C)NCC(=C=CC)/C=C(C)\C(C)=C\C.CC.CF
InChIInChI=1S/C28H45N3.C2H6.CH3F/c1-12-16-25(18-22(6)21(5)14-3)20-31-24(8)26(30-17-13-2)19-23(7)28(9,10)27(15-4)29-11;2*1-2/h12-14,18,27,29,31H,2,7-8,15,17,19-20H2,1,3-6,9-11H3;1-2H3;1H3/b21-14+,22-18-,30-26-;;
InChIKeyCGVBWRFIQZYWHP-KRIXEEEQSA-N
XLogP8.31
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.79
LogP ≤ 58.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(3Z,5E)-4,5-dimethyl-2-prop-1-enylidenehepta-3,5-dienyl]-7-N,6,6-trimethyl-5-methylidene-3-prop-2-enyliminonon-1-ene-2,7-diamine;ethane;fluoromethane?
The IUPAC name of 2-N-[(3Z,5E)-4,5-dimethyl-2-prop-1-enylidenehepta-3,5-dienyl]-7-N,6,6-trimethyl-5-methylidene-3-prop-2-enyliminonon-1-ene-2,7-diamine;ethane;fluoromethane (CID 143346739) is 2-N-[(3Z,5E)-4,5-dimethyl-2-prop-1-enylidenehepta-3,5-dienyl]-7-N,6,6-trimethyl-5-methylidene-3-prop-2-enyliminonon-1-ene-2,7-diamine;ethane;fluoromethane.
What is the SMILES notation for 2-N-[(3Z,5E)-4,5-dimethyl-2-prop-1-enylidenehepta-3,5-dienyl]-7-N,6,6-trimethyl-5-methylidene-3-prop-2-enyliminonon-1-ene-2,7-diamine;ethane;fluoromethane?
The canonical SMILES for 2-N-[(3Z,5E)-4,5-dimethyl-2-prop-1-enylidenehepta-3,5-dienyl]-7-N,6,6-trimethyl-5-methylidene-3-prop-2-enyliminonon-1-ene-2,7-diamine;ethane;fluoromethane is C=CC/N=C(/CC(=C)C(C)(C)C(CC)NC)C(=C)NCC(=C=CC)/C=C(C)\C(C)=C\C.CC.CF.
What is the InChIKey of 2-N-[(3Z,5E)-4,5-dimethyl-2-prop-1-enylidenehepta-3,5-dienyl]-7-N,6,6-trimethyl-5-methylidene-3-prop-2-enyliminonon-1-ene-2,7-diamine;ethane;fluoromethane?
The InChIKey is CGVBWRFIQZYWHP-KRIXEEEQSA-N. The full InChI is InChI=1S/C28H45N3.C2H6.CH3F/c1-12-16-25(18-22(6)21(5)14-3)20-31-24(8)26(30-17-13-2)19-23(7)28(9,10)27(15-4)29-11;2*1-2/h12-14,18,27,29,31H,2,7-8,15,17,19-20H2,1,3-6,9-11H3;1-2H3;1H3/b21-14+,22-18-,30-26-;;.
What are the key properties of 2-N-[(3Z,5E)-4,5-dimethyl-2-prop-1-enylidenehepta-3,5-dienyl]-7-N,6,6-trimethyl-5-methylidene-3-prop-2-enyliminonon-1-ene-2,7-diamine;ethane;fluoromethane?
2-N-[(3Z,5E)-4,5-dimethyl-2-prop-1-enylidenehepta-3,5-dienyl]-7-N,6,6-trimethyl-5-methylidene-3-prop-2-enyliminonon-1-ene-2,7-diamine;ethane;fluoromethane has a molecular weight of 487.79 g/mol, XLogP of 8.31, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3Z,5E)-4,5-dimethyl-2-prop-1-enylidenehepta-3,5-dienyl]-7-N,6,6-trimethyl-5-methylidene-3-prop-2-enyliminonon-1-ene-2,7-diamine;ethane;fluoromethane is sourced from PubChem (CID 143346739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).