[4-[1-[3-[1-[4-(dimethylamino)-2,3-dimethylcyclopenta-1,3-dien-1-yl]ethylidene]-2-methylcyclohexen-1-yl]ethylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium

C29H43N2+ — CID 59189325

IUPAC[4-[1-[3-[1-[4-(dimethylamino)-2,3-dimethylcyclopenta-1,3-dien-1-yl]ethylidene]-2-methylcyclohexen-1-yl]ethylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium
SMILESCC1=C(C)C(=[N+](C)C)CC1=C(C)C1=C(C)C(=C(C)C2=C(C)C(C)=C(N(C)C)C2)CCC1
InChIInChI=1S/C29H43N2/c1-17-19(3)28(30(8)9)15-26(17)22(6)24-13-12-14-25(21(24)5)23(7)27-16-29(31(10)11)20(4)18(27)2/h12-16H2,1-11H3/q+1
InChIKeyARLMSZYQYHNHAX-UHFFFAOYSA-N
MW419.68 g/mol
LogP7.13
Rot. Bonds3

About [4-[1-[3-[1-[4-(dimethylamino)-2,3-dimethylcyclopenta-1,3-dien-1-yl]ethylidene]-2-methylcyclohexen-1-yl]ethylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium

[4-[1-[3-[1-[4-(dimethylamino)-2,3-dimethylcyclopenta-1,3-dien-1-yl]ethylidene]-2-methylcyclohexen-1-yl]ethylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium (PubChem CID 59189325) has the molecular formula C29H43N2+ and a molecular weight of 419.68 g/mol. Its IUPAC name is [4-[1-[3-[1-[4-(dimethylamino)-2,3-dimethylcyclopenta-1,3-dien-1-yl]ethylidene]-2-methylcyclohexen-1-yl]ethylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[4-[1-[3-[1-[4-(dimethylamino)-2,3-dimethylcyclopenta-1,3-dien-1-yl]ethylidene]-2-methylcyclohexen-1-yl]ethylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium
PubChem CID59189325
Molecular FormulaC29H43N2+
Molecular Weight419.68 g/mol
Exact Mass419.34
IUPAC Name[4-[1-[3-[1-[4-(dimethylamino)-2,3-dimethylcyclopenta-1,3-dien-1-yl]ethylidene]-2-methylcyclohexen-1-yl]ethylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium
SMILESCC1=C(C)C(=[N+](C)C)CC1=C(C)C1=C(C)C(=C(C)C2=C(C)C(C)=C(N(C)C)C2)CCC1
InChIInChI=1S/C29H43N2/c1-17-19(3)28(30(8)9)15-26(17)22(6)24-13-12-14-25(21(24)5)23(7)27-16-29(31(10)11)20(4)18(27)2/h12-16H2,1-11H3/q+1
InChIKeyARLMSZYQYHNHAX-UHFFFAOYSA-N
XLogP7.13
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.68
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [4-[1-[3-[1-[4-(dimethylamino)-2,3-dimethylcyclopenta-1,3-dien-1-yl]ethylidene]-2-methylcyclohexen-1-yl]ethylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium with MolForge

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Related Compounds

ethane;(2E)-2-[2-[2-ethyl-3-[(E)-2-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-methylpyrrolidine
CID 53673090
ethane;(2E)-1-ethyl-2-[2-[3-[(E)-2-(1-ethyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]pyrrolidine
CID 53721778
ethane;(2E)-1-ethyl-2-[2-[2-ethyl-3-[(E)-2-(1-ethyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]pyrrolidine
CID 54331320
ethane;(2E)-1-methyl-2-[2-[2-methyl-3-[(E)-2-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]pyrrolidine
CID 54474464
N,N,2,3-tetramethyl-4-[1-[2-methyl-3-[3-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)but-2-en-2-yl]cyclohex-2-en-1-ylidene]ethyl]cyclopenta-1,3-dien-1-amine
CID 59189184
N,N,2,3-tetramethyl-4-[(4E)-3,4,5,6-tetramethyl-7-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)octa-2,4,6-trien-2-yl]cyclopenta-1,3-dien-1-amine
CID 59189194
N,N,2,3-tetramethyl-4-[1-[2-methyl-3-[3-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)but-2-en-2-yl]cyclopent-2-en-1-ylidene]ethyl]cyclopenta-1,3-dien-1-amine
CID 59189196
[4-[(3E)-6-[4-(dimethylamino)-2,3-dimethylcyclopenta-1,3-dien-1-yl]-3,4,5-trimethylhepta-3,5-dien-2-ylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium
CID 59189222
N,N,2,3-tetramethyl-4-[1-[2-methyl-3-[3-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)but-2-en-2-yl]cyclopent-2-en-1-ylidene]ethyl]cyclopenta-1,3-dien-1-amine
CID 59189228
1-methyl-2-[3-[2-methyl-3-[3-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)but-2-en-2-yl]cyclopent-2-en-1-ylidene]butan-2-ylidene]pyrrolidine
CID 59189291
1-methyl-2-[3-[2-methyl-3-[3-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)but-2-en-2-yl]cyclohex-2-en-1-ylidene]butan-2-ylidene]pyrrolidine
CID 59189324
N,N,2,3-tetramethyl-4-[1-[2-methyl-3-[3-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)but-2-en-2-yl]cyclohex-2-en-1-ylidene]ethyl]cyclopenta-1,3-dien-1-amine
CID 59189335

Frequently Asked Questions

What is the IUPAC name of [4-[1-[3-[1-[4-(dimethylamino)-2,3-dimethylcyclopenta-1,3-dien-1-yl]ethylidene]-2-methylcyclohexen-1-yl]ethylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium?
The IUPAC name of [4-[1-[3-[1-[4-(dimethylamino)-2,3-dimethylcyclopenta-1,3-dien-1-yl]ethylidene]-2-methylcyclohexen-1-yl]ethylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium (CID 59189325) is [4-[1-[3-[1-[4-(dimethylamino)-2,3-dimethylcyclopenta-1,3-dien-1-yl]ethylidene]-2-methylcyclohexen-1-yl]ethylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium.
What is the SMILES notation for [4-[1-[3-[1-[4-(dimethylamino)-2,3-dimethylcyclopenta-1,3-dien-1-yl]ethylidene]-2-methylcyclohexen-1-yl]ethylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium?
The canonical SMILES for [4-[1-[3-[1-[4-(dimethylamino)-2,3-dimethylcyclopenta-1,3-dien-1-yl]ethylidene]-2-methylcyclohexen-1-yl]ethylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium is CC1=C(C)C(=[N+](C)C)CC1=C(C)C1=C(C)C(=C(C)C2=C(C)C(C)=C(N(C)C)C2)CCC1.
What is the InChIKey of [4-[1-[3-[1-[4-(dimethylamino)-2,3-dimethylcyclopenta-1,3-dien-1-yl]ethylidene]-2-methylcyclohexen-1-yl]ethylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium?
The InChIKey is ARLMSZYQYHNHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N2/c1-17-19(3)28(30(8)9)15-26(17)22(6)24-13-12-14-25(21(24)5)23(7)27-16-29(31(10)11)20(4)18(27)2/h12-16H2,1-11H3/q+1.
What are the key properties of [4-[1-[3-[1-[4-(dimethylamino)-2,3-dimethylcyclopenta-1,3-dien-1-yl]ethylidene]-2-methylcyclohexen-1-yl]ethylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium?
[4-[1-[3-[1-[4-(dimethylamino)-2,3-dimethylcyclopenta-1,3-dien-1-yl]ethylidene]-2-methylcyclohexen-1-yl]ethylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium has a molecular weight of 419.68 g/mol, XLogP of 7.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[3-[1-[4-(dimethylamino)-2,3-dimethylcyclopenta-1,3-dien-1-yl]ethylidene]-2-methylcyclohexen-1-yl]ethylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium is sourced from PubChem (CID 59189325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).