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

C26H41N2+ — CID 59189194

IUPACN,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
SMILESCC1=C(C(C)=C(C)/C(C)=C(\C)C(C)=C(C)C2=[N+](C)CCC2)CC(N(C)C)=C1C
InChIInChI=1S/C26H41N2/c1-16(17(2)19(4)22(7)25-13-12-14-28(25)11)18(3)20(5)24-15-26(27(9)10)23(8)21(24)6/h12-15H2,1-11H3/q+1
InChIKeyGMZGOLQZABOSNC-UHFFFAOYSA-N
MW381.63 g/mol
LogP6.43
Rot. Bonds5

About 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

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 (PubChem CID 59189194) has the molecular formula C26H41N2+ and a molecular weight of 381.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN,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
PubChem CID59189194
Molecular FormulaC26H41N2+
Molecular Weight381.63 g/mol
Exact Mass381.33
IUPAC NameN,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
SMILESCC1=C(C(C)=C(C)/C(C)=C(\C)C(C)=C(C)C2=[N+](C)CCC2)CC(N(C)C)=C1C
InChIInChI=1S/C26H41N2/c1-16(17(2)19(4)22(7)25-13-12-14-28(25)11)18(3)20(5)24-15-26(27(9)10)23(8)21(24)6/h12-15H2,1-11H3/q+1
InChIKeyGMZGOLQZABOSNC-UHFFFAOYSA-N
XLogP6.43
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.63
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=C(C(C)=C(C)/C(C)=C(\C)C(C)=C(C)C2=[N+](C)CCC2)CC(N(C)C)=C1C.
What is the InChIKey of 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?
The InChIKey is GMZGOLQZABOSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N2/c1-16(17(2)19(4)22(7)25-13-12-14-28(25)11)18(3)20(5)24-15-26(27(9)10)23(8)21(24)6/h12-15H2,1-11H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 381.63 g/mol, XLogP of 6.43, 5 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-[(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 is sourced from PubChem (CID 59189194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).