1-[(4Z)-4-ethylidene-1-hexan-3-yl-5-iminopyrrol-2-yl]-N,N-dimethylethenamine

C16H27N3 — CID 155735654

IUPAC1-[(4Z)-4-ethylidene-1-hexan-3-yl-5-iminopyrrol-2-yl]-N,N-dimethylethenamine
SMILES[H]/N=C1C(=C/C)\C=C(C(=C)N(C)C)N\1C(CC)CCC
InChIInChI=1S/C16H27N3/c1-7-10-14(9-3)19-15(12(4)18(5)6)11-13(8-2)16(19)17/h8,11,14,17H,4,7,9-10H2,1-3,5-6H3/b13-8-,17-16+
InChIKeyQDRLUICGKMAJLH-PZLHKEIMSA-N
MW261.41 g/mol
LogP3.76
Rot. Bonds6

About 1-[(4Z)-4-ethylidene-1-hexan-3-yl-5-iminopyrrol-2-yl]-N,N-dimethylethenamine

1-[(4Z)-4-ethylidene-1-hexan-3-yl-5-iminopyrrol-2-yl]-N,N-dimethylethenamine (PubChem CID 155735654) has the molecular formula C16H27N3 and a molecular weight of 261.41 g/mol. Its IUPAC name is 1-[(4Z)-4-ethylidene-1-hexan-3-yl-5-iminopyrrol-2-yl]-N,N-dimethylethenamine.

Molecular Properties

Compound Name1-[(4Z)-4-ethylidene-1-hexan-3-yl-5-iminopyrrol-2-yl]-N,N-dimethylethenamine
PubChem CID155735654
Molecular FormulaC16H27N3
Molecular Weight261.41 g/mol
Exact Mass261.22
IUPAC Name1-[(4Z)-4-ethylidene-1-hexan-3-yl-5-iminopyrrol-2-yl]-N,N-dimethylethenamine
SMILES[H]/N=C1C(=C/C)\C=C(C(=C)N(C)C)N\1C(CC)CCC
InChIInChI=1S/C16H27N3/c1-7-10-14(9-3)19-15(12(4)18(5)6)11-13(8-2)16(19)17/h8,11,14,17H,4,7,9-10H2,1-3,5-6H3/b13-8-,17-16+
InChIKeyQDRLUICGKMAJLH-PZLHKEIMSA-N
XLogP3.76
TPSA30.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4Z)-4-ethylidene-1-hexan-3-yl-5-iminopyrrol-2-yl]-N,N-dimethylethenamine?
The IUPAC name of 1-[(4Z)-4-ethylidene-1-hexan-3-yl-5-iminopyrrol-2-yl]-N,N-dimethylethenamine (CID 155735654) is 1-[(4Z)-4-ethylidene-1-hexan-3-yl-5-iminopyrrol-2-yl]-N,N-dimethylethenamine.
What is the SMILES notation for 1-[(4Z)-4-ethylidene-1-hexan-3-yl-5-iminopyrrol-2-yl]-N,N-dimethylethenamine?
The canonical SMILES for 1-[(4Z)-4-ethylidene-1-hexan-3-yl-5-iminopyrrol-2-yl]-N,N-dimethylethenamine is [H]/N=C1C(=C/C)\C=C(C(=C)N(C)C)N\1C(CC)CCC.
What is the InChIKey of 1-[(4Z)-4-ethylidene-1-hexan-3-yl-5-iminopyrrol-2-yl]-N,N-dimethylethenamine?
The InChIKey is QDRLUICGKMAJLH-PZLHKEIMSA-N. The full InChI is InChI=1S/C16H27N3/c1-7-10-14(9-3)19-15(12(4)18(5)6)11-13(8-2)16(19)17/h8,11,14,17H,4,7,9-10H2,1-3,5-6H3/b13-8-,17-16+.
What are the key properties of 1-[(4Z)-4-ethylidene-1-hexan-3-yl-5-iminopyrrol-2-yl]-N,N-dimethylethenamine?
1-[(4Z)-4-ethylidene-1-hexan-3-yl-5-iminopyrrol-2-yl]-N,N-dimethylethenamine has a molecular weight of 261.41 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4Z)-4-ethylidene-1-hexan-3-yl-5-iminopyrrol-2-yl]-N,N-dimethylethenamine is sourced from PubChem (CID 155735654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).