[2,6-dimethyl-4-[[4-[4-(4-methylnonan-2-ylideneamino)penta-1,3-dien-2-yl]cycloheptyl]methyl]hepta-3,5-dien-2-yl]-diethyl-methylazanium

C37H67N2+ — CID 123626578

IUPAC[2,6-dimethyl-4-[[4-[4-(4-methylnonan-2-ylideneamino)penta-1,3-dien-2-yl]cycloheptyl]methyl]hepta-3,5-dien-2-yl]-diethyl-methylazanium
SMILESC=C(C=C(C)/N=C(\C)CC(C)CCCCC)C1CCCC(CC(C=C(C)C)=CC(C)(C)[N+](C)(CC)CC)CC1
InChIInChI=1S/C37H67N2/c1-13-16-17-19-30(6)25-32(8)38-33(9)26-31(7)36-21-18-20-34(22-23-36)27-35(24-29(4)5)28-37(10,11)39(12,14-2)15-3/h24,26,28,30,34,36H,7,13-23,25,27H2,1-6,8-12H3/q+1/b33-26?,35-28?,38-32+
InChIKeyGLBOBDGLVBPAMJ-HXVYSNCASA-N
MW539.96 g/mol
LogP11.26
Rot. Bonds16

About [2,6-dimethyl-4-[[4-[4-(4-methylnonan-2-ylideneamino)penta-1,3-dien-2-yl]cycloheptyl]methyl]hepta-3,5-dien-2-yl]-diethyl-methylazanium

[2,6-dimethyl-4-[[4-[4-(4-methylnonan-2-ylideneamino)penta-1,3-dien-2-yl]cycloheptyl]methyl]hepta-3,5-dien-2-yl]-diethyl-methylazanium (PubChem CID 123626578) has the molecular formula C37H67N2+ and a molecular weight of 539.96 g/mol. Its IUPAC name is [2,6-dimethyl-4-[[4-[4-(4-methylnonan-2-ylideneamino)penta-1,3-dien-2-yl]cycloheptyl]methyl]hepta-3,5-dien-2-yl]-diethyl-methylazanium.

Molecular Properties

Compound Name[2,6-dimethyl-4-[[4-[4-(4-methylnonan-2-ylideneamino)penta-1,3-dien-2-yl]cycloheptyl]methyl]hepta-3,5-dien-2-yl]-diethyl-methylazanium
PubChem CID123626578
Molecular FormulaC37H67N2+
Molecular Weight539.96 g/mol
Exact Mass539.53
IUPAC Name[2,6-dimethyl-4-[[4-[4-(4-methylnonan-2-ylideneamino)penta-1,3-dien-2-yl]cycloheptyl]methyl]hepta-3,5-dien-2-yl]-diethyl-methylazanium
SMILESC=C(C=C(C)/N=C(\C)CC(C)CCCCC)C1CCCC(CC(C=C(C)C)=CC(C)(C)[N+](C)(CC)CC)CC1
InChIInChI=1S/C37H67N2/c1-13-16-17-19-30(6)25-32(8)38-33(9)26-31(7)36-21-18-20-34(22-23-36)27-35(24-29(4)5)28-37(10,11)39(12,14-2)15-3/h24,26,28,30,34,36H,7,13-23,25,27H2,1-6,8-12H3/q+1/b33-26?,35-28?,38-32+
InChIKeyGLBOBDGLVBPAMJ-HXVYSNCASA-N
XLogP11.26
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.96
LogP ≤ 511.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [2,6-dimethyl-4-[[4-[4-(4-methylnonan-2-ylideneamino)penta-1,3-dien-2-yl]cycloheptyl]methyl]hepta-3,5-dien-2-yl]-diethyl-methylazanium with MolForge

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Related Compounds

ethane;ethylcyclohexane;(4E,6Z)-6-[[(4Z,6Z)-6-ethylocta-4,6-dien-2-ylidene]amino]-5-methyl-2-methylidene-3-propan-2-ylidene-N,N-dipropylocta-4,6-dien-1-amine
CID 142919844
N-hex-1-en-2-yl-N,2,5-trimethyl-6-[(3Z)-2-methylpenta-1,3-dien-3-yl]iminoheptan-3-amine
CID 144184589

Frequently Asked Questions

What is the IUPAC name of [2,6-dimethyl-4-[[4-[4-(4-methylnonan-2-ylideneamino)penta-1,3-dien-2-yl]cycloheptyl]methyl]hepta-3,5-dien-2-yl]-diethyl-methylazanium?
The IUPAC name of [2,6-dimethyl-4-[[4-[4-(4-methylnonan-2-ylideneamino)penta-1,3-dien-2-yl]cycloheptyl]methyl]hepta-3,5-dien-2-yl]-diethyl-methylazanium (CID 123626578) is [2,6-dimethyl-4-[[4-[4-(4-methylnonan-2-ylideneamino)penta-1,3-dien-2-yl]cycloheptyl]methyl]hepta-3,5-dien-2-yl]-diethyl-methylazanium.
What is the SMILES notation for [2,6-dimethyl-4-[[4-[4-(4-methylnonan-2-ylideneamino)penta-1,3-dien-2-yl]cycloheptyl]methyl]hepta-3,5-dien-2-yl]-diethyl-methylazanium?
The canonical SMILES for [2,6-dimethyl-4-[[4-[4-(4-methylnonan-2-ylideneamino)penta-1,3-dien-2-yl]cycloheptyl]methyl]hepta-3,5-dien-2-yl]-diethyl-methylazanium is C=C(C=C(C)/N=C(\C)CC(C)CCCCC)C1CCCC(CC(C=C(C)C)=CC(C)(C)[N+](C)(CC)CC)CC1.
What is the InChIKey of [2,6-dimethyl-4-[[4-[4-(4-methylnonan-2-ylideneamino)penta-1,3-dien-2-yl]cycloheptyl]methyl]hepta-3,5-dien-2-yl]-diethyl-methylazanium?
The InChIKey is GLBOBDGLVBPAMJ-HXVYSNCASA-N. The full InChI is InChI=1S/C37H67N2/c1-13-16-17-19-30(6)25-32(8)38-33(9)26-31(7)36-21-18-20-34(22-23-36)27-35(24-29(4)5)28-37(10,11)39(12,14-2)15-3/h24,26,28,30,34,36H,7,13-23,25,27H2,1-6,8-12H3/q+1/b33-26?,35-28?,38-32+.
What are the key properties of [2,6-dimethyl-4-[[4-[4-(4-methylnonan-2-ylideneamino)penta-1,3-dien-2-yl]cycloheptyl]methyl]hepta-3,5-dien-2-yl]-diethyl-methylazanium?
[2,6-dimethyl-4-[[4-[4-(4-methylnonan-2-ylideneamino)penta-1,3-dien-2-yl]cycloheptyl]methyl]hepta-3,5-dien-2-yl]-diethyl-methylazanium has a molecular weight of 539.96 g/mol, XLogP of 11.26, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethyl-4-[[4-[4-(4-methylnonan-2-ylideneamino)penta-1,3-dien-2-yl]cycloheptyl]methyl]hepta-3,5-dien-2-yl]-diethyl-methylazanium is sourced from PubChem (CID 123626578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).