acetylene;(3E,5E)-6-chloro-2,3-dimethylhepta-1,3,5-triene;hexane;4-methyl-N-prop-1-en-2-ylaniline

C27H42ClN — CID 143309043

IUPACacetylene;(3E,5E)-6-chloro-2,3-dimethylhepta-1,3,5-triene;hexane;4-methyl-N-prop-1-en-2-ylaniline
SMILESC#C.C=C(C)/C(C)=C/C=C(\C)Cl.C=C(C)Nc1ccc(C)cc1.CCCCCC
InChIInChI=1S/C10H13N.C9H13Cl.C6H14.C2H2/c1-8(2)11-10-6-4-9(3)5-7-10;1-7(2)8(3)5-6-9(4)10;1-3-5-6-4-2;1-2/h4-7,11H,1H2,2-3H3;5-6H,1H2,2-4H3;3-6H2,1-2H3;1-2H/b;8-5+,9-6+;;
InChIKeyHWHVCSUPADAMOL-NONISJSESA-N
MW416.09 g/mol
LogP9.43
Rot. Bonds7

About acetylene;(3E,5E)-6-chloro-2,3-dimethylhepta-1,3,5-triene;hexane;4-methyl-N-prop-1-en-2-ylaniline

acetylene;(3E,5E)-6-chloro-2,3-dimethylhepta-1,3,5-triene;hexane;4-methyl-N-prop-1-en-2-ylaniline (PubChem CID 143309043) has the molecular formula C27H42ClN and a molecular weight of 416.09 g/mol. Its IUPAC name is acetylene;(3E,5E)-6-chloro-2,3-dimethylhepta-1,3,5-triene;hexane;4-methyl-N-prop-1-en-2-ylaniline.

Molecular Properties

Compound Nameacetylene;(3E,5E)-6-chloro-2,3-dimethylhepta-1,3,5-triene;hexane;4-methyl-N-prop-1-en-2-ylaniline
PubChem CID143309043
Molecular FormulaC27H42ClN
Molecular Weight416.09 g/mol
Exact Mass415.30
IUPAC Nameacetylene;(3E,5E)-6-chloro-2,3-dimethylhepta-1,3,5-triene;hexane;4-methyl-N-prop-1-en-2-ylaniline
SMILESC#C.C=C(C)/C(C)=C/C=C(\C)Cl.C=C(C)Nc1ccc(C)cc1.CCCCCC
InChIInChI=1S/C10H13N.C9H13Cl.C6H14.C2H2/c1-8(2)11-10-6-4-9(3)5-7-10;1-7(2)8(3)5-6-9(4)10;1-3-5-6-4-2;1-2/h4-7,11H,1H2,2-3H3;5-6H,1H2,2-4H3;3-6H2,1-2H3;1-2H/b;8-5+,9-6+;;
InChIKeyHWHVCSUPADAMOL-NONISJSESA-N
XLogP9.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.09
LogP ≤ 59.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-N,4-N-bis(prop-1-en-2-yl)benzene-1,4-diamine
CID 134219544
4-methyl-N-octylaniline
CID 11816856
N-(4-methylphenyl)pentanamide
CID 3662375
N-(4-methylphenyl)-5-(pentylamino)pyridine-2-carboxamide
CID 109195830
1-N-[(4-pentylphenyl)methyl]-4-N-prop-1-en-2-ylbenzene-1,4-diamine
CID 138455661
N-(4-methylphenyl)-2-(pentylamino)acetamide
CID 28569144
4-methyl-N-(2-pentoxyethyl)aniline
CID 62584140
4-methyl-N-(2-octoxyethyl)aniline
CID 55196858
formaldehyde;hexane;1,4-xylene
CID 143308406
N-buta-1,3-dien-2-yl-4-methylaniline
CID 143234839
hexyl (Z)-4-(4-methylanilino)-4-oxobut-2-enoate
CID 139644323
(E)-N'-(1-aminoethenyl)-3-chloro-N-(4-methylphenyl)but-2-enimidamide;ethane
CID 143338859

Frequently Asked Questions

What is the IUPAC name of acetylene;(3E,5E)-6-chloro-2,3-dimethylhepta-1,3,5-triene;hexane;4-methyl-N-prop-1-en-2-ylaniline?
The IUPAC name of acetylene;(3E,5E)-6-chloro-2,3-dimethylhepta-1,3,5-triene;hexane;4-methyl-N-prop-1-en-2-ylaniline (CID 143309043) is acetylene;(3E,5E)-6-chloro-2,3-dimethylhepta-1,3,5-triene;hexane;4-methyl-N-prop-1-en-2-ylaniline.
What is the SMILES notation for acetylene;(3E,5E)-6-chloro-2,3-dimethylhepta-1,3,5-triene;hexane;4-methyl-N-prop-1-en-2-ylaniline?
The canonical SMILES for acetylene;(3E,5E)-6-chloro-2,3-dimethylhepta-1,3,5-triene;hexane;4-methyl-N-prop-1-en-2-ylaniline is C#C.C=C(C)/C(C)=C/C=C(\C)Cl.C=C(C)Nc1ccc(C)cc1.CCCCCC.
What is the InChIKey of acetylene;(3E,5E)-6-chloro-2,3-dimethylhepta-1,3,5-triene;hexane;4-methyl-N-prop-1-en-2-ylaniline?
The InChIKey is HWHVCSUPADAMOL-NONISJSESA-N. The full InChI is InChI=1S/C10H13N.C9H13Cl.C6H14.C2H2/c1-8(2)11-10-6-4-9(3)5-7-10;1-7(2)8(3)5-6-9(4)10;1-3-5-6-4-2;1-2/h4-7,11H,1H2,2-3H3;5-6H,1H2,2-4H3;3-6H2,1-2H3;1-2H/b;8-5+,9-6+;;.
What are the key properties of acetylene;(3E,5E)-6-chloro-2,3-dimethylhepta-1,3,5-triene;hexane;4-methyl-N-prop-1-en-2-ylaniline?
acetylene;(3E,5E)-6-chloro-2,3-dimethylhepta-1,3,5-triene;hexane;4-methyl-N-prop-1-en-2-ylaniline has a molecular weight of 416.09 g/mol, XLogP of 9.43, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(3E,5E)-6-chloro-2,3-dimethylhepta-1,3,5-triene;hexane;4-methyl-N-prop-1-en-2-ylaniline is sourced from PubChem (CID 143309043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).