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

C27H41N2+ — CID 59189184

About 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

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 (PubChem CID 59189184) has the molecular formula C27H41N2+ and a molecular weight of 393.64 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 59189184
• Molecular Formula: C27H41N2+
• Molecular Weight: 393.64 g/mol
• Exact Mass: 393.33
• IUPAC Name: 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
• SMILES: CC(=C(C)C1=[N+](C)CCC1)C1=C(C)C(=C(C)C2=C(C)C(C)=C(N(C)C)C2)CCC1
• InChI: InChI=1S/C27H41N2/c1-17(19(3)26-14-11-15-29(26)9)23-12-10-13-24(21(23)5)22(6)25-16-27(28(7)8)20(4)18(25)2/h10-16H2,1-9H3/q+1
• InChIKey: SPPTZDZZUPQOKM-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.64
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(=C(C)C1=[N+](C)CCC1)C1=C(C)C(=C(C)C2=C(C)C(C)=C(N(C)C)C2)CCC1.

What is the InChIKey of 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?

The InChIKey is SPPTZDZZUPQOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N2/c1-17(19(3)26-14-11-15-29(26)9)23-12-10-13-24(21(23)5)22(6)25-16-27(28(7)8)20(4)18(25)2/h10-16H2,1-9H3/q+1.

What are the key properties of 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?

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 has a molecular weight of 393.64 g/mol, XLogP of 6.57, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 59189184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).