ethane;propane;(Z)-N-[(2E,6Z,8Z)-3,13,13-trimethyl-10-methylidene-1-aza-13-azoniabicyclo[9.4.0]pentadeca-2,6,8-trien-2-yl]propan-1-imine

C25H46N3+ — CID 155691977

IUPACethane;propane;(Z)-N-[(2E,6Z,8Z)-3,13,13-trimethyl-10-methylidene-1-aza-13-azoniabicyclo[9.4.0]pentadeca-2,6,8-trien-2-yl]propan-1-imine
SMILESC=C1/C=C\C=C/CC/C(C)=C(/N=C\CC)N2CC[N+](C)(C)CC12.CC.CCC
InChIInChI=1S/C20H32N3.C3H8.C2H6/c1-6-13-21-20-18(3)12-10-8-7-9-11-17(2)19-16-23(4,5)15-14-22(19)20;1-3-2;1-2/h7-9,11,13,19H,2,6,10,12,14-16H2,1,3-5H3;3H2,1-2H3;1-2H3/q+1;;/b8-7-,11-9-,20-18-,21-13-;;
InChIKeyACSKVCYZRUSRNI-MNQXZKERSA-N
MW388.66 g/mol
LogP6.36
Rot. Bonds2

About ethane;propane;(Z)-N-[(2E,6Z,8Z)-3,13,13-trimethyl-10-methylidene-1-aza-13-azoniabicyclo[9.4.0]pentadeca-2,6,8-trien-2-yl]propan-1-imine

ethane;propane;(Z)-N-[(2E,6Z,8Z)-3,13,13-trimethyl-10-methylidene-1-aza-13-azoniabicyclo[9.4.0]pentadeca-2,6,8-trien-2-yl]propan-1-imine (PubChem CID 155691977) has the molecular formula C25H46N3+ and a molecular weight of 388.66 g/mol. Its IUPAC name is ethane;propane;(Z)-N-[(2E,6Z,8Z)-3,13,13-trimethyl-10-methylidene-1-aza-13-azoniabicyclo[9.4.0]pentadeca-2,6,8-trien-2-yl]propan-1-imine.

Molecular Properties

Compound Nameethane;propane;(Z)-N-[(2E,6Z,8Z)-3,13,13-trimethyl-10-methylidene-1-aza-13-azoniabicyclo[9.4.0]pentadeca-2,6,8-trien-2-yl]propan-1-imine
PubChem CID155691977
Molecular FormulaC25H46N3+
Molecular Weight388.66 g/mol
Exact Mass388.37
IUPAC Nameethane;propane;(Z)-N-[(2E,6Z,8Z)-3,13,13-trimethyl-10-methylidene-1-aza-13-azoniabicyclo[9.4.0]pentadeca-2,6,8-trien-2-yl]propan-1-imine
SMILESC=C1/C=C\C=C/CC/C(C)=C(/N=C\CC)N2CC[N+](C)(C)CC12.CC.CCC
InChIInChI=1S/C20H32N3.C3H8.C2H6/c1-6-13-21-20-18(3)12-10-8-7-9-11-17(2)19-16-23(4,5)15-14-22(19)20;1-3-2;1-2/h7-9,11,13,19H,2,6,10,12,14-16H2,1,3-5H3;3H2,1-2H3;1-2H3/q+1;;/b8-7-,11-9-,20-18-,21-13-;;
InChIKeyACSKVCYZRUSRNI-MNQXZKERSA-N
XLogP6.36
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.66
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze ethane;propane;(Z)-N-[(2E,6Z,8Z)-3,13,13-trimethyl-10-methylidene-1-aza-13-azoniabicyclo[9.4.0]pentadeca-2,6,8-trien-2-yl]propan-1-imine with MolForge

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Related Compounds

(2Z,3Z)-2-butan-2-ylidene-3-[(Z)-but-2-enylidene]-N-methyl-N-[(Z)-2-methylidene-4-(4-methylpiperazin-1-yl)-4-(propan-2-ylideneamino)but-3-enyl]cyclohexan-1-amine
CID 138501750
(2Z)-2-butan-2-ylidene-N-methyl-3-methylidene-N-[(Z)-2-[(Z)-2-(4-methylpiperazin-1-yl)-2-(propan-2-ylideneamino)ethenyl]pent-2-enyl]cyclohexan-1-amine;prop-1-ene
CID 142548950
3-ethyl-7-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]-3H-azepine
CID 156866807
(Z)-N-[(2E,6Z,8Z)-3,13,13-trimethyl-10-methylidene-1-aza-13-azoniabicyclo[9.4.0]pentadeca-2,6,8-trien-2-yl]propan-1-imine
CID 155691978

Frequently Asked Questions

What is the IUPAC name of ethane;propane;(Z)-N-[(2E,6Z,8Z)-3,13,13-trimethyl-10-methylidene-1-aza-13-azoniabicyclo[9.4.0]pentadeca-2,6,8-trien-2-yl]propan-1-imine?
The IUPAC name of ethane;propane;(Z)-N-[(2E,6Z,8Z)-3,13,13-trimethyl-10-methylidene-1-aza-13-azoniabicyclo[9.4.0]pentadeca-2,6,8-trien-2-yl]propan-1-imine (CID 155691977) is ethane;propane;(Z)-N-[(2E,6Z,8Z)-3,13,13-trimethyl-10-methylidene-1-aza-13-azoniabicyclo[9.4.0]pentadeca-2,6,8-trien-2-yl]propan-1-imine.
What is the SMILES notation for ethane;propane;(Z)-N-[(2E,6Z,8Z)-3,13,13-trimethyl-10-methylidene-1-aza-13-azoniabicyclo[9.4.0]pentadeca-2,6,8-trien-2-yl]propan-1-imine?
The canonical SMILES for ethane;propane;(Z)-N-[(2E,6Z,8Z)-3,13,13-trimethyl-10-methylidene-1-aza-13-azoniabicyclo[9.4.0]pentadeca-2,6,8-trien-2-yl]propan-1-imine is C=C1/C=C\C=C/CC/C(C)=C(/N=C\CC)N2CC[N+](C)(C)CC12.CC.CCC.
What is the InChIKey of ethane;propane;(Z)-N-[(2E,6Z,8Z)-3,13,13-trimethyl-10-methylidene-1-aza-13-azoniabicyclo[9.4.0]pentadeca-2,6,8-trien-2-yl]propan-1-imine?
The InChIKey is ACSKVCYZRUSRNI-MNQXZKERSA-N. The full InChI is InChI=1S/C20H32N3.C3H8.C2H6/c1-6-13-21-20-18(3)12-10-8-7-9-11-17(2)19-16-23(4,5)15-14-22(19)20;1-3-2;1-2/h7-9,11,13,19H,2,6,10,12,14-16H2,1,3-5H3;3H2,1-2H3;1-2H3/q+1;;/b8-7-,11-9-,20-18-,21-13-;;.
What are the key properties of ethane;propane;(Z)-N-[(2E,6Z,8Z)-3,13,13-trimethyl-10-methylidene-1-aza-13-azoniabicyclo[9.4.0]pentadeca-2,6,8-trien-2-yl]propan-1-imine?
ethane;propane;(Z)-N-[(2E,6Z,8Z)-3,13,13-trimethyl-10-methylidene-1-aza-13-azoniabicyclo[9.4.0]pentadeca-2,6,8-trien-2-yl]propan-1-imine has a molecular weight of 388.66 g/mol, XLogP of 6.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;propane;(Z)-N-[(2E,6Z,8Z)-3,13,13-trimethyl-10-methylidene-1-aza-13-azoniabicyclo[9.4.0]pentadeca-2,6,8-trien-2-yl]propan-1-imine is sourced from PubChem (CID 155691977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).