dimethyl-[(1R,3S,4Z,6S)-3,7,7-trimethyl-4-prop-2-enoxyimino-3-bicyclo[4.1.0]heptanyl]azanium

C15H27N2O+ — CID 11901264

IUPACdimethyl-[(1R,3S,4Z,6S)-3,7,7-trimethyl-4-prop-2-enoxyimino-3-bicyclo[4.1.0]heptanyl]azanium
SMILESC=CCO/N=C1/C[C@H]2[C@@H](C[C@]1(C)[NH+](C)C)C2(C)C
InChIInChI=1S/C15H26N2O/c1-7-8-18-16-13-9-11-12(14(11,2)3)10-15(13,4)17(5)6/h7,11-12H,1,8-10H2,2-6H3/p+1/b16-13-/t11-,12+,15-/m0/s1
InChIKeyKDOWIRPIALEFSJ-GOTXEICISA-O
MW251.39 g/mol
LogP1.51
Rot. Bonds4

About dimethyl-[(1R,3S,4Z,6S)-3,7,7-trimethyl-4-prop-2-enoxyimino-3-bicyclo[4.1.0]heptanyl]azanium

dimethyl-[(1R,3S,4Z,6S)-3,7,7-trimethyl-4-prop-2-enoxyimino-3-bicyclo[4.1.0]heptanyl]azanium (PubChem CID 11901264) has the molecular formula C15H27N2O+ and a molecular weight of 251.39 g/mol. Its IUPAC name is dimethyl-[(1R,3S,4Z,6S)-3,7,7-trimethyl-4-prop-2-enoxyimino-3-bicyclo[4.1.0]heptanyl]azanium.

Molecular Properties

Compound Namedimethyl-[(1R,3S,4Z,6S)-3,7,7-trimethyl-4-prop-2-enoxyimino-3-bicyclo[4.1.0]heptanyl]azanium
PubChem CID11901264
Molecular FormulaC15H27N2O+
Molecular Weight251.39 g/mol
Exact Mass251.21
IUPAC Namedimethyl-[(1R,3S,4Z,6S)-3,7,7-trimethyl-4-prop-2-enoxyimino-3-bicyclo[4.1.0]heptanyl]azanium
SMILESC=CCO/N=C1/C[C@H]2[C@@H](C[C@]1(C)[NH+](C)C)C2(C)C
InChIInChI=1S/C15H26N2O/c1-7-8-18-16-13-9-11-12(14(11,2)3)10-15(13,4)17(5)6/h7,11-12H,1,8-10H2,2-6H3/p+1/b16-13-/t11-,12+,15-/m0/s1
InChIKeyKDOWIRPIALEFSJ-GOTXEICISA-O
XLogP1.51
TPSA26.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[(1R,3S,4Z,6S)-3,7,7-trimethyl-4-prop-2-enoxyimino-3-bicyclo[4.1.0]heptanyl]azanium?
The IUPAC name of dimethyl-[(1R,3S,4Z,6S)-3,7,7-trimethyl-4-prop-2-enoxyimino-3-bicyclo[4.1.0]heptanyl]azanium (CID 11901264) is dimethyl-[(1R,3S,4Z,6S)-3,7,7-trimethyl-4-prop-2-enoxyimino-3-bicyclo[4.1.0]heptanyl]azanium.
What is the SMILES notation for dimethyl-[(1R,3S,4Z,6S)-3,7,7-trimethyl-4-prop-2-enoxyimino-3-bicyclo[4.1.0]heptanyl]azanium?
The canonical SMILES for dimethyl-[(1R,3S,4Z,6S)-3,7,7-trimethyl-4-prop-2-enoxyimino-3-bicyclo[4.1.0]heptanyl]azanium is C=CCO/N=C1/C[C@H]2[C@@H](C[C@]1(C)[NH+](C)C)C2(C)C.
What is the InChIKey of dimethyl-[(1R,3S,4Z,6S)-3,7,7-trimethyl-4-prop-2-enoxyimino-3-bicyclo[4.1.0]heptanyl]azanium?
The InChIKey is KDOWIRPIALEFSJ-GOTXEICISA-O. The full InChI is InChI=1S/C15H26N2O/c1-7-8-18-16-13-9-11-12(14(11,2)3)10-15(13,4)17(5)6/h7,11-12H,1,8-10H2,2-6H3/p+1/b16-13-/t11-,12+,15-/m0/s1.
What are the key properties of dimethyl-[(1R,3S,4Z,6S)-3,7,7-trimethyl-4-prop-2-enoxyimino-3-bicyclo[4.1.0]heptanyl]azanium?
dimethyl-[(1R,3S,4Z,6S)-3,7,7-trimethyl-4-prop-2-enoxyimino-3-bicyclo[4.1.0]heptanyl]azanium has a molecular weight of 251.39 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(1R,3S,4Z,6S)-3,7,7-trimethyl-4-prop-2-enoxyimino-3-bicyclo[4.1.0]heptanyl]azanium is sourced from PubChem (CID 11901264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).