1-ethylcyclohepta-1,3,5-triene;N-ethylcyclopentanamine;(3E,5Z)-N-(methylideneamino)-N-(2-methylprop-1-enyl)hepta-1,3,5-trien-3-amine

C28H45N3 — CID 171543528

IUPAC1-ethylcyclohepta-1,3,5-triene;N-ethylcyclopentanamine;(3E,5Z)-N-(methylideneamino)-N-(2-methylprop-1-enyl)hepta-1,3,5-trien-3-amine
SMILESC=C/C(=C\C=C/C)N(C=C(C)C)N=C.CCC1=CC=CC=CC1.CCNC1CCCC1
InChIInChI=1S/C12H18N2.C9H12.C7H15N/c1-6-8-9-12(7-2)14(13-5)10-11(3)4;1-2-9-7-5-3-4-6-8-9;1-2-8-7-5-3-4-6-7/h6-10H,2,5H2,1,3-4H3;3-7H,2,8H2,1H3;7-8H,2-6H2,1H3/b8-6-,12-9+;;
InChIKeyNHSBWVLWPNJBRV-JMLAAAMTSA-N
MW423.69 g/mol
LogP7.85
Rot. Bonds8

About 1-ethylcyclohepta-1,3,5-triene;N-ethylcyclopentanamine;(3E,5Z)-N-(methylideneamino)-N-(2-methylprop-1-enyl)hepta-1,3,5-trien-3-amine

1-ethylcyclohepta-1,3,5-triene;N-ethylcyclopentanamine;(3E,5Z)-N-(methylideneamino)-N-(2-methylprop-1-enyl)hepta-1,3,5-trien-3-amine (PubChem CID 171543528) has the molecular formula C28H45N3 and a molecular weight of 423.69 g/mol. Its IUPAC name is 1-ethylcyclohepta-1,3,5-triene;N-ethylcyclopentanamine;(3E,5Z)-N-(methylideneamino)-N-(2-methylprop-1-enyl)hepta-1,3,5-trien-3-amine.

Molecular Properties

Compound Name1-ethylcyclohepta-1,3,5-triene;N-ethylcyclopentanamine;(3E,5Z)-N-(methylideneamino)-N-(2-methylprop-1-enyl)hepta-1,3,5-trien-3-amine
PubChem CID171543528
Molecular FormulaC28H45N3
Molecular Weight423.69 g/mol
Exact Mass423.36
IUPAC Name1-ethylcyclohepta-1,3,5-triene;N-ethylcyclopentanamine;(3E,5Z)-N-(methylideneamino)-N-(2-methylprop-1-enyl)hepta-1,3,5-trien-3-amine
SMILESC=C/C(=C\C=C/C)N(C=C(C)C)N=C.CCC1=CC=CC=CC1.CCNC1CCCC1
InChIInChI=1S/C12H18N2.C9H12.C7H15N/c1-6-8-9-12(7-2)14(13-5)10-11(3)4;1-2-9-7-5-3-4-6-8-9;1-2-8-7-5-3-4-6-7/h6-10H,2,5H2,1,3-4H3;3-7H,2,8H2,1H3;7-8H,2-6H2,1H3/b8-6-,12-9+;;
InChIKeyNHSBWVLWPNJBRV-JMLAAAMTSA-N
XLogP7.85
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.69
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethylcyclohepta-1,3,5-triene;N-ethylcyclopentanamine;(3E,5Z)-N-(methylideneamino)-N-(2-methylprop-1-enyl)hepta-1,3,5-trien-3-amine?
The IUPAC name of 1-ethylcyclohepta-1,3,5-triene;N-ethylcyclopentanamine;(3E,5Z)-N-(methylideneamino)-N-(2-methylprop-1-enyl)hepta-1,3,5-trien-3-amine (CID 171543528) is 1-ethylcyclohepta-1,3,5-triene;N-ethylcyclopentanamine;(3E,5Z)-N-(methylideneamino)-N-(2-methylprop-1-enyl)hepta-1,3,5-trien-3-amine.
What is the SMILES notation for 1-ethylcyclohepta-1,3,5-triene;N-ethylcyclopentanamine;(3E,5Z)-N-(methylideneamino)-N-(2-methylprop-1-enyl)hepta-1,3,5-trien-3-amine?
The canonical SMILES for 1-ethylcyclohepta-1,3,5-triene;N-ethylcyclopentanamine;(3E,5Z)-N-(methylideneamino)-N-(2-methylprop-1-enyl)hepta-1,3,5-trien-3-amine is C=C/C(=C\C=C/C)N(C=C(C)C)N=C.CCC1=CC=CC=CC1.CCNC1CCCC1.
What is the InChIKey of 1-ethylcyclohepta-1,3,5-triene;N-ethylcyclopentanamine;(3E,5Z)-N-(methylideneamino)-N-(2-methylprop-1-enyl)hepta-1,3,5-trien-3-amine?
The InChIKey is NHSBWVLWPNJBRV-JMLAAAMTSA-N. The full InChI is InChI=1S/C12H18N2.C9H12.C7H15N/c1-6-8-9-12(7-2)14(13-5)10-11(3)4;1-2-9-7-5-3-4-6-8-9;1-2-8-7-5-3-4-6-7/h6-10H,2,5H2,1,3-4H3;3-7H,2,8H2,1H3;7-8H,2-6H2,1H3/b8-6-,12-9+;;.
What are the key properties of 1-ethylcyclohepta-1,3,5-triene;N-ethylcyclopentanamine;(3E,5Z)-N-(methylideneamino)-N-(2-methylprop-1-enyl)hepta-1,3,5-trien-3-amine?
1-ethylcyclohepta-1,3,5-triene;N-ethylcyclopentanamine;(3E,5Z)-N-(methylideneamino)-N-(2-methylprop-1-enyl)hepta-1,3,5-trien-3-amine has a molecular weight of 423.69 g/mol, XLogP of 7.85, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylcyclohepta-1,3,5-triene;N-ethylcyclopentanamine;(3E,5Z)-N-(methylideneamino)-N-(2-methylprop-1-enyl)hepta-1,3,5-trien-3-amine is sourced from PubChem (CID 171543528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).