(2S,4Z)-2-(2-iodoethyl)-N,N,6-trimethylhepta-4,6-dien-1-amine

C12H22IN — CID 134221112

IUPAC(2S,4Z)-2-(2-iodoethyl)-N,N,6-trimethylhepta-4,6-dien-1-amine
SMILESC=C(C)/C=C\CC(CCI)CN(C)C
InChIInChI=1S/C12H22IN/c1-11(2)6-5-7-12(8-9-13)10-14(3)4/h5-6,12H,1,7-10H2,2-4H3/b6-5-
InChIKeyJLVKXTMFEOULLW-WAYWQWQTSA-N
MW307.22 g/mol
LogP3.51
Rot. Bonds7

About (2S,4Z)-2-(2-iodoethyl)-N,N,6-trimethylhepta-4,6-dien-1-amine

(2S,4Z)-2-(2-iodoethyl)-N,N,6-trimethylhepta-4,6-dien-1-amine (PubChem CID 134221112) has the molecular formula C12H22IN and a molecular weight of 307.22 g/mol. Its IUPAC name is (2S,4Z)-2-(2-iodoethyl)-N,N,6-trimethylhepta-4,6-dien-1-amine.

Molecular Properties

Compound Name(2S,4Z)-2-(2-iodoethyl)-N,N,6-trimethylhepta-4,6-dien-1-amine
PubChem CID134221112
Molecular FormulaC12H22IN
Molecular Weight307.22 g/mol
Exact Mass307.08
IUPAC Name(2S,4Z)-2-(2-iodoethyl)-N,N,6-trimethylhepta-4,6-dien-1-amine
SMILESC=C(C)/C=C\CC(CCI)CN(C)C
InChIInChI=1S/C12H22IN/c1-11(2)6-5-7-12(8-9-13)10-14(3)4/h5-6,12H,1,7-10H2,2-4H3/b6-5-
InChIKeyJLVKXTMFEOULLW-WAYWQWQTSA-N
XLogP3.51
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.22
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4Z)-2-(2-iodoethyl)-N,N,6-trimethylhepta-4,6-dien-1-amine?
The IUPAC name of (2S,4Z)-2-(2-iodoethyl)-N,N,6-trimethylhepta-4,6-dien-1-amine (CID 134221112) is (2S,4Z)-2-(2-iodoethyl)-N,N,6-trimethylhepta-4,6-dien-1-amine.
What is the SMILES notation for (2S,4Z)-2-(2-iodoethyl)-N,N,6-trimethylhepta-4,6-dien-1-amine?
The canonical SMILES for (2S,4Z)-2-(2-iodoethyl)-N,N,6-trimethylhepta-4,6-dien-1-amine is C=C(C)/C=C\CC(CCI)CN(C)C.
What is the InChIKey of (2S,4Z)-2-(2-iodoethyl)-N,N,6-trimethylhepta-4,6-dien-1-amine?
The InChIKey is JLVKXTMFEOULLW-WAYWQWQTSA-N. The full InChI is InChI=1S/C12H22IN/c1-11(2)6-5-7-12(8-9-13)10-14(3)4/h5-6,12H,1,7-10H2,2-4H3/b6-5-.
What are the key properties of (2S,4Z)-2-(2-iodoethyl)-N,N,6-trimethylhepta-4,6-dien-1-amine?
(2S,4Z)-2-(2-iodoethyl)-N,N,6-trimethylhepta-4,6-dien-1-amine has a molecular weight of 307.22 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4Z)-2-(2-iodoethyl)-N,N,6-trimethylhepta-4,6-dien-1-amine is sourced from PubChem (CID 134221112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).