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

C29H45N2+ — CID 59189335

About 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

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 (PubChem CID 59189335) has the molecular formula C29H45N2+ and a molecular weight of 421.69 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 59189335
• Molecular Formula: C29H45N2+
• Molecular Weight: 421.69 g/mol
• Exact Mass: 421.36
• IUPAC Name: 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
• SMILES: CC(=C(C)C1=[N+](C)CCC1(C)C)C1=C(C)C(=C(C)C2=C(C)C(C)=C(N(C)C)C2)CCC1
• InChI: InChI=1S/C29H45N2/c1-18-20(3)27(30(9)10)17-26(18)23(6)25-14-12-13-24(22(25)5)19(2)21(4)28-29(7,8)15-16-31(28)11/h12-17H2,1-11H3/q+1
• InChIKey: PKJRGPTUTZIACC-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.69
LogP ≤ 5	7.21
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-(1,4,4-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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(=C(C)C1=[N+](C)CCC1(C)C)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-(1,4,4-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?

The InChIKey is PKJRGPTUTZIACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N2/c1-18-20(3)27(30(9)10)17-26(18)23(6)25-14-12-13-24(22(25)5)19(2)21(4)28-29(7,8)15-16-31(28)11/h12-17H2,1-11H3/q+1.

What are the key properties of 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?

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 has a molecular weight of 421.69 g/mol, XLogP of 7.21, 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-(1,4,4-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 is sourced from PubChem (CID 59189335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).