ethane;N-[(Z,3E)-3-[(ethylideneamino)methylidene]hex-4-en-2-yl]-N,4-dimethylcyclohexan-1-amine

C21H42N2 — CID 144654692

IUPACethane;N-[(Z,3E)-3-[(ethylideneamino)methylidene]hex-4-en-2-yl]-N,4-dimethylcyclohexan-1-amine
SMILESC/C=C\C(=C/N=C/C)C(C)N(C)C1CCC(C)CC1.CC.CC
InChIInChI=1S/C17H30N2.2C2H6/c1-6-8-16(13-18-7-2)15(4)19(5)17-11-9-14(3)10-12-17;2*1-2/h6-8,13-15,17H,9-12H2,1-5H3;2*1-2H3/b8-6-,16-13+,18-7+;;
InChIKeyRAASHWQDRFYQTB-ZFCCNCKQSA-N
MW322.58 g/mol
LogP6.49
Rot. Bonds5

About ethane;N-[(Z,3E)-3-[(ethylideneamino)methylidene]hex-4-en-2-yl]-N,4-dimethylcyclohexan-1-amine

ethane;N-[(Z,3E)-3-[(ethylideneamino)methylidene]hex-4-en-2-yl]-N,4-dimethylcyclohexan-1-amine (PubChem CID 144654692) has the molecular formula C21H42N2 and a molecular weight of 322.58 g/mol. Its IUPAC name is ethane;N-[(Z,3E)-3-[(ethylideneamino)methylidene]hex-4-en-2-yl]-N,4-dimethylcyclohexan-1-amine.

Molecular Properties

Compound Nameethane;N-[(Z,3E)-3-[(ethylideneamino)methylidene]hex-4-en-2-yl]-N,4-dimethylcyclohexan-1-amine
PubChem CID144654692
Molecular FormulaC21H42N2
Molecular Weight322.58 g/mol
Exact Mass322.33
IUPAC Nameethane;N-[(Z,3E)-3-[(ethylideneamino)methylidene]hex-4-en-2-yl]-N,4-dimethylcyclohexan-1-amine
SMILESC/C=C\C(=C/N=C/C)C(C)N(C)C1CCC(C)CC1.CC.CC
InChIInChI=1S/C17H30N2.2C2H6/c1-6-8-16(13-18-7-2)15(4)19(5)17-11-9-14(3)10-12-17;2*1-2/h6-8,13-15,17H,9-12H2,1-5H3;2*1-2H3/b8-6-,16-13+,18-7+;;
InChIKeyRAASHWQDRFYQTB-ZFCCNCKQSA-N
XLogP6.49
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.58
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;N-[(Z,3E)-3-[(ethylideneamino)methylidene]hex-4-en-2-yl]-N,4-dimethylcyclohexan-1-amine?
The IUPAC name of ethane;N-[(Z,3E)-3-[(ethylideneamino)methylidene]hex-4-en-2-yl]-N,4-dimethylcyclohexan-1-amine (CID 144654692) is ethane;N-[(Z,3E)-3-[(ethylideneamino)methylidene]hex-4-en-2-yl]-N,4-dimethylcyclohexan-1-amine.
What is the SMILES notation for ethane;N-[(Z,3E)-3-[(ethylideneamino)methylidene]hex-4-en-2-yl]-N,4-dimethylcyclohexan-1-amine?
The canonical SMILES for ethane;N-[(Z,3E)-3-[(ethylideneamino)methylidene]hex-4-en-2-yl]-N,4-dimethylcyclohexan-1-amine is C/C=C\C(=C/N=C/C)C(C)N(C)C1CCC(C)CC1.CC.CC.
What is the InChIKey of ethane;N-[(Z,3E)-3-[(ethylideneamino)methylidene]hex-4-en-2-yl]-N,4-dimethylcyclohexan-1-amine?
The InChIKey is RAASHWQDRFYQTB-ZFCCNCKQSA-N. The full InChI is InChI=1S/C17H30N2.2C2H6/c1-6-8-16(13-18-7-2)15(4)19(5)17-11-9-14(3)10-12-17;2*1-2/h6-8,13-15,17H,9-12H2,1-5H3;2*1-2H3/b8-6-,16-13+,18-7+;;.
What are the key properties of ethane;N-[(Z,3E)-3-[(ethylideneamino)methylidene]hex-4-en-2-yl]-N,4-dimethylcyclohexan-1-amine?
ethane;N-[(Z,3E)-3-[(ethylideneamino)methylidene]hex-4-en-2-yl]-N,4-dimethylcyclohexan-1-amine has a molecular weight of 322.58 g/mol, XLogP of 6.49, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(Z,3E)-3-[(ethylideneamino)methylidene]hex-4-en-2-yl]-N,4-dimethylcyclohexan-1-amine is sourced from PubChem (CID 144654692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).