2-[[(4E)-3-imino-4-propylhepta-1,4-dien-2-yl]-methylamino]ethyl-trimethylazanium

C16H32N3+ — CID 91195715

IUPAC2-[[(4E)-3-imino-4-propylhepta-1,4-dien-2-yl]-methylamino]ethyl-trimethylazanium
SMILES[H]/N=C(C(=C)N(C)CC[N+](C)(C)C)\C(=C\CC)CCC
InChIInChI=1S/C16H32N3/c1-8-10-15(11-9-2)16(17)14(3)18(4)12-13-19(5,6)7/h10,17H,3,8-9,11-13H2,1-2,4-7H3/q+1/b15-10+,17-16-
InChIKeyZSHABRHAUWMLAJ-QRMQZIJDSA-N
MW266.45 g/mol
LogP3.29
Rot. Bonds9

About 2-[[(4E)-3-imino-4-propylhepta-1,4-dien-2-yl]-methylamino]ethyl-trimethylazanium

2-[[(4E)-3-imino-4-propylhepta-1,4-dien-2-yl]-methylamino]ethyl-trimethylazanium (PubChem CID 91195715) has the molecular formula C16H32N3+ and a molecular weight of 266.45 g/mol. Its IUPAC name is 2-[[(4E)-3-imino-4-propylhepta-1,4-dien-2-yl]-methylamino]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(4E)-3-imino-4-propylhepta-1,4-dien-2-yl]-methylamino]ethyl-trimethylazanium
PubChem CID91195715
Molecular FormulaC16H32N3+
Molecular Weight266.45 g/mol
Exact Mass266.26
IUPAC Name2-[[(4E)-3-imino-4-propylhepta-1,4-dien-2-yl]-methylamino]ethyl-trimethylazanium
SMILES[H]/N=C(C(=C)N(C)CC[N+](C)(C)C)\C(=C\CC)CCC
InChIInChI=1S/C16H32N3/c1-8-10-15(11-9-2)16(17)14(3)18(4)12-13-19(5,6)7/h10,17H,3,8-9,11-13H2,1-2,4-7H3/q+1/b15-10+,17-16-
InChIKeyZSHABRHAUWMLAJ-QRMQZIJDSA-N
XLogP3.29
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.45
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-2-(3-methylidene-4-pent-2-en-2-yliminopiperidin-1-yl)ethanamine;ethane
CID 145197853
(2E)-N-ethyl-2-ethylidene-3-imino-N-methylheptan-1-amine;heptane
CID 172567559

Frequently Asked Questions

What is the IUPAC name of 2-[[(4E)-3-imino-4-propylhepta-1,4-dien-2-yl]-methylamino]ethyl-trimethylazanium?
The IUPAC name of 2-[[(4E)-3-imino-4-propylhepta-1,4-dien-2-yl]-methylamino]ethyl-trimethylazanium (CID 91195715) is 2-[[(4E)-3-imino-4-propylhepta-1,4-dien-2-yl]-methylamino]ethyl-trimethylazanium.
What is the SMILES notation for 2-[[(4E)-3-imino-4-propylhepta-1,4-dien-2-yl]-methylamino]ethyl-trimethylazanium?
The canonical SMILES for 2-[[(4E)-3-imino-4-propylhepta-1,4-dien-2-yl]-methylamino]ethyl-trimethylazanium is [H]/N=C(C(=C)N(C)CC[N+](C)(C)C)\C(=C\CC)CCC.
What is the InChIKey of 2-[[(4E)-3-imino-4-propylhepta-1,4-dien-2-yl]-methylamino]ethyl-trimethylazanium?
The InChIKey is ZSHABRHAUWMLAJ-QRMQZIJDSA-N. The full InChI is InChI=1S/C16H32N3/c1-8-10-15(11-9-2)16(17)14(3)18(4)12-13-19(5,6)7/h10,17H,3,8-9,11-13H2,1-2,4-7H3/q+1/b15-10+,17-16-.
What are the key properties of 2-[[(4E)-3-imino-4-propylhepta-1,4-dien-2-yl]-methylamino]ethyl-trimethylazanium?
2-[[(4E)-3-imino-4-propylhepta-1,4-dien-2-yl]-methylamino]ethyl-trimethylazanium has a molecular weight of 266.45 g/mol, XLogP of 3.29, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4E)-3-imino-4-propylhepta-1,4-dien-2-yl]-methylamino]ethyl-trimethylazanium is sourced from PubChem (CID 91195715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).