N,N-dimethyl-4-[(Z)-(6-methyl-7,8,9,10-tetrahydroindolo[1,2-b]indazol-6-ium-11-ylidene)methyl]aniline

C24H26N3+ — CID 5472654

IUPACN,N-dimethyl-4-[(Z)-(6-methyl-7,8,9,10-tetrahydroindolo[1,2-b]indazol-6-ium-11-ylidene)methyl]aniline
SMILESCN(C)c1ccc(/C=c2/c3ccccc3n3c2c2c([n+]3C)CCCC2)cc1
InChIInChI=1S/C24H26N3/c1-25(2)18-14-12-17(13-15-18)16-21-19-8-4-7-11-23(19)27-24(21)20-9-5-6-10-22(20)26(27)3/h4,7-8,11-16H,5-6,9-10H2,1-3H3/q+1
InChIKeyOZJIIJJBIWSVOR-UHFFFAOYSA-N
MW356.49 g/mol
LogP3.41
Rot. Bonds2

About N,N-dimethyl-4-[(Z)-(6-methyl-7,8,9,10-tetrahydroindolo[1,2-b]indazol-6-ium-11-ylidene)methyl]aniline

N,N-dimethyl-4-[(Z)-(6-methyl-7,8,9,10-tetrahydroindolo[1,2-b]indazol-6-ium-11-ylidene)methyl]aniline (PubChem CID 5472654) has the molecular formula C24H26N3+ and a molecular weight of 356.49 g/mol. Its IUPAC name is N,N-dimethyl-4-[(Z)-(6-methyl-7,8,9,10-tetrahydroindolo[1,2-b]indazol-6-ium-11-ylidene)methyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[(Z)-(6-methyl-7,8,9,10-tetrahydroindolo[1,2-b]indazol-6-ium-11-ylidene)methyl]aniline
PubChem CID5472654
Molecular FormulaC24H26N3+
Molecular Weight356.49 g/mol
Exact Mass356.21
IUPAC NameN,N-dimethyl-4-[(Z)-(6-methyl-7,8,9,10-tetrahydroindolo[1,2-b]indazol-6-ium-11-ylidene)methyl]aniline
SMILESCN(C)c1ccc(/C=c2/c3ccccc3n3c2c2c([n+]3C)CCCC2)cc1
InChIInChI=1S/C24H26N3/c1-25(2)18-14-12-17(13-15-18)16-21-19-8-4-7-11-23(19)27-24(21)20-9-5-6-10-22(20)26(27)3/h4,7-8,11-16H,5-6,9-10H2,1-3H3/q+1
InChIKeyOZJIIJJBIWSVOR-UHFFFAOYSA-N
XLogP3.41
TPSA11.53 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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-dimethyl-4-[(Z)-(6-methyl-7,8,9,10-tetrahydroindolo[1,2-b]indazol-6-ium-11-ylidene)methyl]aniline?
The IUPAC name of N,N-dimethyl-4-[(Z)-(6-methyl-7,8,9,10-tetrahydroindolo[1,2-b]indazol-6-ium-11-ylidene)methyl]aniline (CID 5472654) is N,N-dimethyl-4-[(Z)-(6-methyl-7,8,9,10-tetrahydroindolo[1,2-b]indazol-6-ium-11-ylidene)methyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[(Z)-(6-methyl-7,8,9,10-tetrahydroindolo[1,2-b]indazol-6-ium-11-ylidene)methyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[(Z)-(6-methyl-7,8,9,10-tetrahydroindolo[1,2-b]indazol-6-ium-11-ylidene)methyl]aniline is CN(C)c1ccc(/C=c2/c3ccccc3n3c2c2c([n+]3C)CCCC2)cc1.
What is the InChIKey of N,N-dimethyl-4-[(Z)-(6-methyl-7,8,9,10-tetrahydroindolo[1,2-b]indazol-6-ium-11-ylidene)methyl]aniline?
The InChIKey is OZJIIJJBIWSVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N3/c1-25(2)18-14-12-17(13-15-18)16-21-19-8-4-7-11-23(19)27-24(21)20-9-5-6-10-22(20)26(27)3/h4,7-8,11-16H,5-6,9-10H2,1-3H3/q+1.
What are the key properties of N,N-dimethyl-4-[(Z)-(6-methyl-7,8,9,10-tetrahydroindolo[1,2-b]indazol-6-ium-11-ylidene)methyl]aniline?
N,N-dimethyl-4-[(Z)-(6-methyl-7,8,9,10-tetrahydroindolo[1,2-b]indazol-6-ium-11-ylidene)methyl]aniline has a molecular weight of 356.49 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(Z)-(6-methyl-7,8,9,10-tetrahydroindolo[1,2-b]indazol-6-ium-11-ylidene)methyl]aniline is sourced from PubChem (CID 5472654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).