1,1-dichloro-N-[(E,2S)-2-chloro-9-[(2S)-3,3-dimethyloxiran-2-yl]-7-methyl-3-methylidenenon-6-enyl]methanimine

C16H24Cl3NO — CID 162900993

IUPAC1,1-dichloro-N-[(E,2S)-2-chloro-9-[(2S)-3,3-dimethyloxiran-2-yl]-7-methyl-3-methylidenenon-6-enyl]methanimine
SMILESC=C(CC/C=C(\C)CC[C@@H]1OC1(C)C)[C@H](Cl)CN=C(Cl)Cl
InChIInChI=1S/C16H24Cl3NO/c1-11(8-9-14-16(3,4)21-14)6-5-7-12(2)13(17)10-20-15(18)19/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14+/m1/s1
InChIKeySGSUCMPCVPXNFI-BLOBHPOZSA-N
MW352.73 g/mol
LogP5.67
Rot. Bonds9

About 1,1-dichloro-N-[(E,2S)-2-chloro-9-[(2S)-3,3-dimethyloxiran-2-yl]-7-methyl-3-methylidenenon-6-enyl]methanimine

1,1-dichloro-N-[(E,2S)-2-chloro-9-[(2S)-3,3-dimethyloxiran-2-yl]-7-methyl-3-methylidenenon-6-enyl]methanimine (PubChem CID 162900993) has the molecular formula C16H24Cl3NO and a molecular weight of 352.73 g/mol. Its IUPAC name is 1,1-dichloro-N-[(E,2S)-2-chloro-9-[(2S)-3,3-dimethyloxiran-2-yl]-7-methyl-3-methylidenenon-6-enyl]methanimine.

Molecular Properties

Compound Name1,1-dichloro-N-[(E,2S)-2-chloro-9-[(2S)-3,3-dimethyloxiran-2-yl]-7-methyl-3-methylidenenon-6-enyl]methanimine
PubChem CID162900993
Molecular FormulaC16H24Cl3NO
Molecular Weight352.73 g/mol
Exact Mass351.09
IUPAC Name1,1-dichloro-N-[(E,2S)-2-chloro-9-[(2S)-3,3-dimethyloxiran-2-yl]-7-methyl-3-methylidenenon-6-enyl]methanimine
SMILESC=C(CC/C=C(\C)CC[C@@H]1OC1(C)C)[C@H](Cl)CN=C(Cl)Cl
InChIInChI=1S/C16H24Cl3NO/c1-11(8-9-14-16(3,4)21-14)6-5-7-12(2)13(17)10-20-15(18)19/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14+/m1/s1
InChIKeySGSUCMPCVPXNFI-BLOBHPOZSA-N
XLogP5.67
TPSA24.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.73
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1,1-dichloro-N-[(E)-2-chloro-9-(3,3-dimethyloxiran-2-yl)-7-methyl-3-methylidenenon-6-enyl]methanimine
CID 10498228
2,2-dimethyl-3-[(3Z)-3-methyl-7-methylidenenona-3,8-dienyl]oxirane
CID 102406914
(3S)-3-[(3E,7E,11E)-13-bromo-3,7,11-trimethyltrideca-3,7,11-trienyl]-2,2-dimethyloxirane
CID 11783576
(5E,9E)-12-[(2R)-3,3-dimethyloxiran-2-yl]-6,10-dimethyldodeca-5,9-dien-2-one
CID 6446781
3-[(3E,7E,11E)-13-bromo-3,7,11-trimethyltrideca-3,7,11-trienyl]-2,2-dimethyloxirane
CID 168749328
3-(4,8-dimethylnona-3,7-dienyl)-2,2-dimethyloxirane
CID 162821747
(3S)-3-[(3E,7E,11E,13E,15E,19E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,11,13,15,19,23,27-octaenyl]-2,2-dimethyloxirane
CID 163021444
(3E)-10-(3,3-dimethyloxiran-2-yl)-4,8-dimethyldeca-3,7-dienenitrile
CID 135009471
(4E,8E)-11-[(2S)-3,3-dimethyloxiran-2-yl]-5,9-dimethylundeca-4,8-dienenitrile
CID 155935115
2-[(3E,7E)-10-(3,3-dimethyloxiran-2-yl)-4,8-dimethyldeca-3,7-dienyl]-2-methyl-1,3-dioxolane
CID 11393106
(2E,6E)-9-(3,3-dimethyloxiran-2-yl)-3-ethyl-7-methylnona-2,6-dien-1-ol
CID 101236693
2-[10-(3,3-dimethyloxiran-2-yl)-4,8-dimethyldeca-3,7-dienyl]-2-methyl-1,3-dioxolane
CID 72829604

Frequently Asked Questions

What is the IUPAC name of 1,1-dichloro-N-[(E,2S)-2-chloro-9-[(2S)-3,3-dimethyloxiran-2-yl]-7-methyl-3-methylidenenon-6-enyl]methanimine?
The IUPAC name of 1,1-dichloro-N-[(E,2S)-2-chloro-9-[(2S)-3,3-dimethyloxiran-2-yl]-7-methyl-3-methylidenenon-6-enyl]methanimine (CID 162900993) is 1,1-dichloro-N-[(E,2S)-2-chloro-9-[(2S)-3,3-dimethyloxiran-2-yl]-7-methyl-3-methylidenenon-6-enyl]methanimine.
What is the SMILES notation for 1,1-dichloro-N-[(E,2S)-2-chloro-9-[(2S)-3,3-dimethyloxiran-2-yl]-7-methyl-3-methylidenenon-6-enyl]methanimine?
The canonical SMILES for 1,1-dichloro-N-[(E,2S)-2-chloro-9-[(2S)-3,3-dimethyloxiran-2-yl]-7-methyl-3-methylidenenon-6-enyl]methanimine is C=C(CC/C=C(\C)CC[C@@H]1OC1(C)C)[C@H](Cl)CN=C(Cl)Cl.
What is the InChIKey of 1,1-dichloro-N-[(E,2S)-2-chloro-9-[(2S)-3,3-dimethyloxiran-2-yl]-7-methyl-3-methylidenenon-6-enyl]methanimine?
The InChIKey is SGSUCMPCVPXNFI-BLOBHPOZSA-N. The full InChI is InChI=1S/C16H24Cl3NO/c1-11(8-9-14-16(3,4)21-14)6-5-7-12(2)13(17)10-20-15(18)19/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14+/m1/s1.
What are the key properties of 1,1-dichloro-N-[(E,2S)-2-chloro-9-[(2S)-3,3-dimethyloxiran-2-yl]-7-methyl-3-methylidenenon-6-enyl]methanimine?
1,1-dichloro-N-[(E,2S)-2-chloro-9-[(2S)-3,3-dimethyloxiran-2-yl]-7-methyl-3-methylidenenon-6-enyl]methanimine has a molecular weight of 352.73 g/mol, XLogP of 5.67, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dichloro-N-[(E,2S)-2-chloro-9-[(2S)-3,3-dimethyloxiran-2-yl]-7-methyl-3-methylidenenon-6-enyl]methanimine is sourced from PubChem (CID 162900993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).