(E)-1-chloro-6,6-dimethylhept-2-en-4-yne;methane;N-methyl-1-naphthalen-1-ylmethanamine;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine;triiodide;hydroiodide

C43H56ClI4N2- — CID 161241555

IUPAC(E)-1-chloro-6,6-dimethylhept-2-en-4-yne;methane;N-methyl-1-naphthalen-1-ylmethanamine;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine;triiodide;hydroiodide
SMILESC.CC(C)(C)C#C/C=C/CCl.CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12.CNCc1cccc2ccccc12.I.I[I-]I
InChIInChI=1S/C21H25N.C12H13N.C9H13Cl.CH4.I3.HI/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19;1-13-9-11-7-4-6-10-5-2-3-8-12(10)11;1-9(2,3)7-5-4-6-8-10;;1-3-2;/h5-7,9-14H,16-17H2,1-4H3;2-8,13H,9H2,1H3;4,6H,8H2,1-3H3;1H4;;1H/q;;;;-1;/b9-5+;;6-4+;;;
InChIKeyXXRVYHVIJUHTSZ-HWRQMVDDSA-N
MW1144.00 g/mol
LogP10.30
Rot. Bonds7

About (E)-1-chloro-6,6-dimethylhept-2-en-4-yne;methane;N-methyl-1-naphthalen-1-ylmethanamine;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine;triiodide;hydroiodide

(E)-1-chloro-6,6-dimethylhept-2-en-4-yne;methane;N-methyl-1-naphthalen-1-ylmethanamine;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine;triiodide;hydroiodide (PubChem CID 161241555) has the molecular formula C43H56ClI4N2- and a molecular weight of 1144.00 g/mol. Its IUPAC name is (E)-1-chloro-6,6-dimethylhept-2-en-4-yne;methane;N-methyl-1-naphthalen-1-ylmethanamine;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine;triiodide;hydroiodide.

Molecular Properties

Compound Name(E)-1-chloro-6,6-dimethylhept-2-en-4-yne;methane;N-methyl-1-naphthalen-1-ylmethanamine;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine;triiodide;hydroiodide
PubChem CID161241555
Molecular FormulaC43H56ClI4N2-
Molecular Weight1144.00 g/mol
Exact Mass1143.03
IUPAC Name(E)-1-chloro-6,6-dimethylhept-2-en-4-yne;methane;N-methyl-1-naphthalen-1-ylmethanamine;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine;triiodide;hydroiodide
SMILESC.CC(C)(C)C#C/C=C/CCl.CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12.CNCc1cccc2ccccc12.I.I[I-]I
InChIInChI=1S/C21H25N.C12H13N.C9H13Cl.CH4.I3.HI/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19;1-13-9-11-7-4-6-10-5-2-3-8-12(10)11;1-9(2,3)7-5-4-6-8-10;;1-3-2;/h5-7,9-14H,16-17H2,1-4H3;2-8,13H,9H2,1H3;4,6H,8H2,1-3H3;1H4;;1H/q;;;;-1;/b9-5+;;6-4+;;;
InChIKeyXXRVYHVIJUHTSZ-HWRQMVDDSA-N
XLogP10.30
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001144.00
LogP ≤ 510.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-1-chloro-6,6-dimethylhept-2-en-4-yne;methane;N-methyl-1-naphthalen-1-ylmethanamine;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine;triiodide;hydroiodide with MolForge

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Related Compounds

azane;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine
CID 87544603
N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine chloride
CID 71296891
(E)-N-[[5-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]methyl]naphthalen-1-yl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
CID 169438931
(E)-6,6-dimethyl-N-(naphthalen-1-ylmethyl)-N-(trideuteriomethyl)hept-2-en-4-yn-1-amine
CID 131674219
(Z)-but-2-enedioic acid;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine
CID 170161523
6,6-dimethylhept-2-en-4-ynyl(naphthalen-1-ylmethyl)carbamic acid
CID 91023109
(E)-N-[(2-chloro-1-benzothiophen-4-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine;hydrochloride
CID 45262810
N-[(E)-6,6-dimethylhept-2-en-4-ynyl]-N-(naphthalen-1-ylmethyl)ethanimidamide
CID 11232393
1,1-dideuterio-N-[dideuterio(naphthalen-1-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
CID 91135010
N,6,6-trimethyl-N-[(2-prop-1-en-2-ylphenyl)methyl]hept-2-en-4-yn-1-amine;hydrochloride
CID 73447806
2-[3-[[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]methyl]-2-methylphenyl]propan-2-ol
CID 90735293
N-methyl-1-naphthalen-1-ylmethanamine
CID 69403999

Frequently Asked Questions

What is the IUPAC name of (E)-1-chloro-6,6-dimethylhept-2-en-4-yne;methane;N-methyl-1-naphthalen-1-ylmethanamine;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine;triiodide;hydroiodide?
The IUPAC name of (E)-1-chloro-6,6-dimethylhept-2-en-4-yne;methane;N-methyl-1-naphthalen-1-ylmethanamine;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine;triiodide;hydroiodide (CID 161241555) is (E)-1-chloro-6,6-dimethylhept-2-en-4-yne;methane;N-methyl-1-naphthalen-1-ylmethanamine;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine;triiodide;hydroiodide.
What is the SMILES notation for (E)-1-chloro-6,6-dimethylhept-2-en-4-yne;methane;N-methyl-1-naphthalen-1-ylmethanamine;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine;triiodide;hydroiodide?
The canonical SMILES for (E)-1-chloro-6,6-dimethylhept-2-en-4-yne;methane;N-methyl-1-naphthalen-1-ylmethanamine;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine;triiodide;hydroiodide is C.CC(C)(C)C#C/C=C/CCl.CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12.CNCc1cccc2ccccc12.I.I[I-]I.
What is the InChIKey of (E)-1-chloro-6,6-dimethylhept-2-en-4-yne;methane;N-methyl-1-naphthalen-1-ylmethanamine;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine;triiodide;hydroiodide?
The InChIKey is XXRVYHVIJUHTSZ-HWRQMVDDSA-N. The full InChI is InChI=1S/C21H25N.C12H13N.C9H13Cl.CH4.I3.HI/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19;1-13-9-11-7-4-6-10-5-2-3-8-12(10)11;1-9(2,3)7-5-4-6-8-10;;1-3-2;/h5-7,9-14H,16-17H2,1-4H3;2-8,13H,9H2,1H3;4,6H,8H2,1-3H3;1H4;;1H/q;;;;-1;/b9-5+;;6-4+;;;.
What are the key properties of (E)-1-chloro-6,6-dimethylhept-2-en-4-yne;methane;N-methyl-1-naphthalen-1-ylmethanamine;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine;triiodide;hydroiodide?
(E)-1-chloro-6,6-dimethylhept-2-en-4-yne;methane;N-methyl-1-naphthalen-1-ylmethanamine;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine;triiodide;hydroiodide has a molecular weight of 1144.00 g/mol, XLogP of 10.30, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-chloro-6,6-dimethylhept-2-en-4-yne;methane;N-methyl-1-naphthalen-1-ylmethanamine;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine;triiodide;hydroiodide is sourced from PubChem (CID 161241555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).