ethane;ethene;hexane;2-methylhex-1-ene;(3E)-3-methyl-5-methylimino-2-N-propan-2-ylhexa-1,3-diene-2,4-diamine;3-methylpentane

C36H79N3 — CID 164855826

IUPACethane;ethene;hexane;2-methylhex-1-ene;(3E)-3-methyl-5-methylimino-2-N-propan-2-ylhexa-1,3-diene-2,4-diamine;3-methylpentane
SMILESC=C.C=C(C)CCCC.C=C(NC(C)C)/C(C)=C(N)\C(C)=N\C.CC.CC.CCC(C)CC.CCCCCC
InChIInChI=1S/C11H21N3.C7H14.2C6H14.2C2H6.C2H4/c1-7(2)14-9(4)8(3)11(12)10(5)13-6;1-4-5-6-7(2)3;1-4-6(3)5-2;1-3-5-6-4-2;3*1-2/h7,14H,4,12H2,1-3,5-6H3;2,4-6H2,1,3H3;6H,4-5H2,1-3H3;3-6H2,1-2H3;2*1-2H3;1-2H2/b11-8+,13-10+;;;;;;
InChIKeyRXGJVKDLNUINFC-YZVBPARBSA-N
MW554.05 g/mol
LogP12.46
Rot. Bonds12

About ethane;ethene;hexane;2-methylhex-1-ene;(3E)-3-methyl-5-methylimino-2-N-propan-2-ylhexa-1,3-diene-2,4-diamine;3-methylpentane

ethane;ethene;hexane;2-methylhex-1-ene;(3E)-3-methyl-5-methylimino-2-N-propan-2-ylhexa-1,3-diene-2,4-diamine;3-methylpentane (PubChem CID 164855826) has the molecular formula C36H79N3 and a molecular weight of 554.05 g/mol. Its IUPAC name is ethane;ethene;hexane;2-methylhex-1-ene;(3E)-3-methyl-5-methylimino-2-N-propan-2-ylhexa-1,3-diene-2,4-diamine;3-methylpentane.

Molecular Properties

Compound Nameethane;ethene;hexane;2-methylhex-1-ene;(3E)-3-methyl-5-methylimino-2-N-propan-2-ylhexa-1,3-diene-2,4-diamine;3-methylpentane
PubChem CID164855826
Molecular FormulaC36H79N3
Molecular Weight554.05 g/mol
Exact Mass553.63
IUPAC Nameethane;ethene;hexane;2-methylhex-1-ene;(3E)-3-methyl-5-methylimino-2-N-propan-2-ylhexa-1,3-diene-2,4-diamine;3-methylpentane
SMILESC=C.C=C(C)CCCC.C=C(NC(C)C)/C(C)=C(N)\C(C)=N\C.CC.CC.CCC(C)CC.CCCCCC
InChIInChI=1S/C11H21N3.C7H14.2C6H14.2C2H6.C2H4/c1-7(2)14-9(4)8(3)11(12)10(5)13-6;1-4-5-6-7(2)3;1-4-6(3)5-2;1-3-5-6-4-2;3*1-2/h7,14H,4,12H2,1-3,5-6H3;2,4-6H2,1,3H3;6H,4-5H2,1-3H3;3-6H2,1-2H3;2*1-2H3;1-2H2/b11-8+,13-10+;;;;;;
InChIKeyRXGJVKDLNUINFC-YZVBPARBSA-N
XLogP12.46
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.05
LogP ≤ 512.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;ethene;hexane;2-methylhex-1-ene;(3E)-3-methyl-5-methylimino-2-N-propan-2-ylhexa-1,3-diene-2,4-diamine;3-methylpentane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;ethene;hexane;2-methylhex-1-ene;(3E)-3-methyl-5-methylimino-2-N-propan-2-ylhexa-1,3-diene-2,4-diamine;3-methylpentane?
The IUPAC name of ethane;ethene;hexane;2-methylhex-1-ene;(3E)-3-methyl-5-methylimino-2-N-propan-2-ylhexa-1,3-diene-2,4-diamine;3-methylpentane (CID 164855826) is ethane;ethene;hexane;2-methylhex-1-ene;(3E)-3-methyl-5-methylimino-2-N-propan-2-ylhexa-1,3-diene-2,4-diamine;3-methylpentane.
What is the SMILES notation for ethane;ethene;hexane;2-methylhex-1-ene;(3E)-3-methyl-5-methylimino-2-N-propan-2-ylhexa-1,3-diene-2,4-diamine;3-methylpentane?
The canonical SMILES for ethane;ethene;hexane;2-methylhex-1-ene;(3E)-3-methyl-5-methylimino-2-N-propan-2-ylhexa-1,3-diene-2,4-diamine;3-methylpentane is C=C.C=C(C)CCCC.C=C(NC(C)C)/C(C)=C(N)\C(C)=N\C.CC.CC.CCC(C)CC.CCCCCC.
What is the InChIKey of ethane;ethene;hexane;2-methylhex-1-ene;(3E)-3-methyl-5-methylimino-2-N-propan-2-ylhexa-1,3-diene-2,4-diamine;3-methylpentane?
The InChIKey is RXGJVKDLNUINFC-YZVBPARBSA-N. The full InChI is InChI=1S/C11H21N3.C7H14.2C6H14.2C2H6.C2H4/c1-7(2)14-9(4)8(3)11(12)10(5)13-6;1-4-5-6-7(2)3;1-4-6(3)5-2;1-3-5-6-4-2;3*1-2/h7,14H,4,12H2,1-3,5-6H3;2,4-6H2,1,3H3;6H,4-5H2,1-3H3;3-6H2,1-2H3;2*1-2H3;1-2H2/b11-8+,13-10+;;;;;;.
What are the key properties of ethane;ethene;hexane;2-methylhex-1-ene;(3E)-3-methyl-5-methylimino-2-N-propan-2-ylhexa-1,3-diene-2,4-diamine;3-methylpentane?
ethane;ethene;hexane;2-methylhex-1-ene;(3E)-3-methyl-5-methylimino-2-N-propan-2-ylhexa-1,3-diene-2,4-diamine;3-methylpentane has a molecular weight of 554.05 g/mol, XLogP of 12.46, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethene;hexane;2-methylhex-1-ene;(3E)-3-methyl-5-methylimino-2-N-propan-2-ylhexa-1,3-diene-2,4-diamine;3-methylpentane is sourced from PubChem (CID 164855826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).