(3Z,6E,8Z)-N,5-dimethyldeca-1,3,6,8-tetraen-4-amine;(E)-3,7-dimethyldec-4-ene;ethane;ethyl-dimethyl-(3-methylbutyl)-λ4-sulfane;3-methylhexane

C44H93NS — CID 153371626

IUPAC(3Z,6E,8Z)-N,5-dimethyldeca-1,3,6,8-tetraen-4-amine;(E)-3,7-dimethyldec-4-ene;ethane;ethyl-dimethyl-(3-methylbutyl)-λ4-sulfane;3-methylhexane
SMILESC=C/C=C(\NC)C(C)/C=C/C=C\C.CC.CC.CCCC(C)C/C=C/C(C)CC.CCCC(C)CC.CCS(C)(C)CCC(C)C
InChIInChI=1S/C12H19N.C12H24.C9H22S.C7H16.2C2H6/c1-5-7-8-10-11(3)12(13-4)9-6-2;1-5-8-12(4)10-7-9-11(3)6-2;1-6-10(4,5)8-7-9(2)3;1-4-6-7(3)5-2;2*1-2/h5-11,13H,2H2,1,3-4H3;7,9,11-12H,5-6,8,10H2,1-4H3;9H,6-8H2,1-5H3;7H,4-6H2,1-3H3;2*1-2H3/b7-5-,10-8+,12-9-;9-7+;;;;
InChIKeyLJIMUGVXDYGBOE-KDGBRVABSA-N
MW668.30 g/mol
LogP15.46
Rot. Bonds18

About (3Z,6E,8Z)-N,5-dimethyldeca-1,3,6,8-tetraen-4-amine;(E)-3,7-dimethyldec-4-ene;ethane;ethyl-dimethyl-(3-methylbutyl)-λ4-sulfane;3-methylhexane

(3Z,6E,8Z)-N,5-dimethyldeca-1,3,6,8-tetraen-4-amine;(E)-3,7-dimethyldec-4-ene;ethane;ethyl-dimethyl-(3-methylbutyl)-λ4-sulfane;3-methylhexane (PubChem CID 153371626) has the molecular formula C44H93NS and a molecular weight of 668.30 g/mol. Its IUPAC name is (3Z,6E,8Z)-N,5-dimethyldeca-1,3,6,8-tetraen-4-amine;(E)-3,7-dimethyldec-4-ene;ethane;ethyl-dimethyl-(3-methylbutyl)-λ4-sulfane;3-methylhexane.

Molecular Properties

Compound Name(3Z,6E,8Z)-N,5-dimethyldeca-1,3,6,8-tetraen-4-amine;(E)-3,7-dimethyldec-4-ene;ethane;ethyl-dimethyl-(3-methylbutyl)-λ4-sulfane;3-methylhexane
PubChem CID153371626
Molecular FormulaC44H93NS
Molecular Weight668.30 g/mol
Exact Mass667.70
IUPAC Name(3Z,6E,8Z)-N,5-dimethyldeca-1,3,6,8-tetraen-4-amine;(E)-3,7-dimethyldec-4-ene;ethane;ethyl-dimethyl-(3-methylbutyl)-λ4-sulfane;3-methylhexane
SMILESC=C/C=C(\NC)C(C)/C=C/C=C\C.CC.CC.CCCC(C)C/C=C/C(C)CC.CCCC(C)CC.CCS(C)(C)CCC(C)C
InChIInChI=1S/C12H19N.C12H24.C9H22S.C7H16.2C2H6/c1-5-7-8-10-11(3)12(13-4)9-6-2;1-5-8-12(4)10-7-9-11(3)6-2;1-6-10(4,5)8-7-9(2)3;1-4-6-7(3)5-2;2*1-2/h5-11,13H,2H2,1,3-4H3;7,9,11-12H,5-6,8,10H2,1-4H3;9H,6-8H2,1-5H3;7H,4-6H2,1-3H3;2*1-2H3/b7-5-,10-8+,12-9-;9-7+;;;;
InChIKeyLJIMUGVXDYGBOE-KDGBRVABSA-N
XLogP15.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.30
LogP ≤ 515.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,6E,8Z)-N,5-dimethyldeca-1,3,6,8-tetraen-4-amine;(E)-3,7-dimethyldec-4-ene;ethane;ethyl-dimethyl-(3-methylbutyl)-λ4-sulfane;3-methylhexane?
The IUPAC name of (3Z,6E,8Z)-N,5-dimethyldeca-1,3,6,8-tetraen-4-amine;(E)-3,7-dimethyldec-4-ene;ethane;ethyl-dimethyl-(3-methylbutyl)-λ4-sulfane;3-methylhexane (CID 153371626) is (3Z,6E,8Z)-N,5-dimethyldeca-1,3,6,8-tetraen-4-amine;(E)-3,7-dimethyldec-4-ene;ethane;ethyl-dimethyl-(3-methylbutyl)-λ4-sulfane;3-methylhexane.
What is the SMILES notation for (3Z,6E,8Z)-N,5-dimethyldeca-1,3,6,8-tetraen-4-amine;(E)-3,7-dimethyldec-4-ene;ethane;ethyl-dimethyl-(3-methylbutyl)-λ4-sulfane;3-methylhexane?
The canonical SMILES for (3Z,6E,8Z)-N,5-dimethyldeca-1,3,6,8-tetraen-4-amine;(E)-3,7-dimethyldec-4-ene;ethane;ethyl-dimethyl-(3-methylbutyl)-λ4-sulfane;3-methylhexane is C=C/C=C(\NC)C(C)/C=C/C=C\C.CC.CC.CCCC(C)C/C=C/C(C)CC.CCCC(C)CC.CCS(C)(C)CCC(C)C.
What is the InChIKey of (3Z,6E,8Z)-N,5-dimethyldeca-1,3,6,8-tetraen-4-amine;(E)-3,7-dimethyldec-4-ene;ethane;ethyl-dimethyl-(3-methylbutyl)-λ4-sulfane;3-methylhexane?
The InChIKey is LJIMUGVXDYGBOE-KDGBRVABSA-N. The full InChI is InChI=1S/C12H19N.C12H24.C9H22S.C7H16.2C2H6/c1-5-7-8-10-11(3)12(13-4)9-6-2;1-5-8-12(4)10-7-9-11(3)6-2;1-6-10(4,5)8-7-9(2)3;1-4-6-7(3)5-2;2*1-2/h5-11,13H,2H2,1,3-4H3;7,9,11-12H,5-6,8,10H2,1-4H3;9H,6-8H2,1-5H3;7H,4-6H2,1-3H3;2*1-2H3/b7-5-,10-8+,12-9-;9-7+;;;;.
What are the key properties of (3Z,6E,8Z)-N,5-dimethyldeca-1,3,6,8-tetraen-4-amine;(E)-3,7-dimethyldec-4-ene;ethane;ethyl-dimethyl-(3-methylbutyl)-λ4-sulfane;3-methylhexane?
(3Z,6E,8Z)-N,5-dimethyldeca-1,3,6,8-tetraen-4-amine;(E)-3,7-dimethyldec-4-ene;ethane;ethyl-dimethyl-(3-methylbutyl)-λ4-sulfane;3-methylhexane has a molecular weight of 668.30 g/mol, XLogP of 15.46, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6E,8Z)-N,5-dimethyldeca-1,3,6,8-tetraen-4-amine;(E)-3,7-dimethyldec-4-ene;ethane;ethyl-dimethyl-(3-methylbutyl)-λ4-sulfane;3-methylhexane is sourced from PubChem (CID 153371626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).