1-(3-aminopropyl)-2-[3-[3'-(3-aminopropyl)-1',1'-dimethylspiro[cyclopentane-1,6'-indeno[1,2-e]indol-3-ium]-2'-yl]prop-2-enylidene]-N,N,3,3-tetramethylindol-5-amine

C42H54N5+ — CID 157405885

IUPAC1-(3-aminopropyl)-2-[3-[3'-(3-aminopropyl)-1',1'-dimethylspiro[cyclopentane-1,6'-indeno[1,2-e]indol-3-ium]-2'-yl]prop-2-enylidene]-N,N,3,3-tetramethylindol-5-amine
SMILESCN(C)c1ccc2c(c1)C(C)(C)C(=CC=CC1=[N+](CCCN)c3ccc4c(c3C1(C)C)-c1ccccc1C41CCCC1)N2CCCN
InChIInChI=1S/C42H54N5/c1-40(2)33-28-29(45(5)6)18-20-34(33)46(26-12-24-43)36(40)16-11-17-37-41(3,4)39-35(47(37)27-13-25-44)21-19-32-38(39)30-14-7-8-15-31(30)42(32)22-9-10-23-42/h7-8,11,14-21,28H,9-10,12-13,22-27,43-44H2,1-6H3/q+1
InChIKeyBNSCJGOTCUOBIR-UHFFFAOYSA-N
MW628.93 g/mol
LogP7.90
Rot. Bonds9

About 1-(3-aminopropyl)-2-[3-[3'-(3-aminopropyl)-1',1'-dimethylspiro[cyclopentane-1,6'-indeno[1,2-e]indol-3-ium]-2'-yl]prop-2-enylidene]-N,N,3,3-tetramethylindol-5-amine

1-(3-aminopropyl)-2-[3-[3'-(3-aminopropyl)-1',1'-dimethylspiro[cyclopentane-1,6'-indeno[1,2-e]indol-3-ium]-2'-yl]prop-2-enylidene]-N,N,3,3-tetramethylindol-5-amine (PubChem CID 157405885) has the molecular formula C42H54N5+ and a molecular weight of 628.93 g/mol. Its IUPAC name is 1-(3-aminopropyl)-2-[3-[3'-(3-aminopropyl)-1',1'-dimethylspiro[cyclopentane-1,6'-indeno[1,2-e]indol-3-ium]-2'-yl]prop-2-enylidene]-N,N,3,3-tetramethylindol-5-amine.

Molecular Properties

Compound Name1-(3-aminopropyl)-2-[3-[3'-(3-aminopropyl)-1',1'-dimethylspiro[cyclopentane-1,6'-indeno[1,2-e]indol-3-ium]-2'-yl]prop-2-enylidene]-N,N,3,3-tetramethylindol-5-amine
PubChem CID157405885
Molecular FormulaC42H54N5+
Molecular Weight628.93 g/mol
Exact Mass628.44
IUPAC Name1-(3-aminopropyl)-2-[3-[3'-(3-aminopropyl)-1',1'-dimethylspiro[cyclopentane-1,6'-indeno[1,2-e]indol-3-ium]-2'-yl]prop-2-enylidene]-N,N,3,3-tetramethylindol-5-amine
SMILESCN(C)c1ccc2c(c1)C(C)(C)C(=CC=CC1=[N+](CCCN)c3ccc4c(c3C1(C)C)-c1ccccc1C41CCCC1)N2CCCN
InChIInChI=1S/C42H54N5/c1-40(2)33-28-29(45(5)6)18-20-34(33)46(26-12-24-43)36(40)16-11-17-37-41(3,4)39-35(47(37)27-13-25-44)21-19-32-38(39)30-14-7-8-15-31(30)42(32)22-9-10-23-42/h7-8,11,14-21,28H,9-10,12-13,22-27,43-44H2,1-6H3/q+1
InChIKeyBNSCJGOTCUOBIR-UHFFFAOYSA-N
XLogP7.90
TPSA61.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.93
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-(3-aminopropyl)-2-[3-[3'-(3-aminopropyl)-1',1'-dimethylspiro[cyclopentane-1,6'-indeno[1,2-e]indol-3-ium]-2'-yl]prop-2-enylidene]-N,N,3,3-tetramethylindol-5-amine with MolForge

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Related Compounds

3-[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-[3-(trimethylazaniumyl)propyl]benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propyl-trimethylazanium tribromide
CID 72945128
3-Butyl-2-[5-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole
CID 4872558
2-[(E,3Z)-3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium
CID 20594929
3-Butyl-2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole
CID 53678712
3-Butyl-2-[5-(3,3-dimethyl-1-propylindol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium
CID 54203899
3-Ethyl-2-[3-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole
CID 58611558
3-Butyl-1,1-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole
CID 59882779
3-[(2E)-2-[(2Z,4E)-3-chloro-5-[1,1-dimethyl-3-[3-(trimethylazaniumyl)propyl]benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propyl-trimethylazanium
CID 72945127
3-[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-[3-(trimethylazaniumyl)propyl]benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propyl-trimethylazanium
CID 72945129
3-Ethyl-2-[5-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole
CID 76639609
5-(aminomethyl)-1-hexadecyl-2-((E)-3-((Z)-1-hexadecyl-3,3-dimethylindolin-2-ylidene)prop-1-en-1-yl)-3,3-dimethyl-3H-indol-1-ium
CID 145721707
(e)-3-Ethyl-2-(2-(indolin-5-yl)vinyl)-1,1-dimethyl-1h-benzo[e]indol-3-ium chloride
CID 169493130

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopropyl)-2-[3-[3'-(3-aminopropyl)-1',1'-dimethylspiro[cyclopentane-1,6'-indeno[1,2-e]indol-3-ium]-2'-yl]prop-2-enylidene]-N,N,3,3-tetramethylindol-5-amine?
The IUPAC name of 1-(3-aminopropyl)-2-[3-[3'-(3-aminopropyl)-1',1'-dimethylspiro[cyclopentane-1,6'-indeno[1,2-e]indol-3-ium]-2'-yl]prop-2-enylidene]-N,N,3,3-tetramethylindol-5-amine (CID 157405885) is 1-(3-aminopropyl)-2-[3-[3'-(3-aminopropyl)-1',1'-dimethylspiro[cyclopentane-1,6'-indeno[1,2-e]indol-3-ium]-2'-yl]prop-2-enylidene]-N,N,3,3-tetramethylindol-5-amine.
What is the SMILES notation for 1-(3-aminopropyl)-2-[3-[3'-(3-aminopropyl)-1',1'-dimethylspiro[cyclopentane-1,6'-indeno[1,2-e]indol-3-ium]-2'-yl]prop-2-enylidene]-N,N,3,3-tetramethylindol-5-amine?
The canonical SMILES for 1-(3-aminopropyl)-2-[3-[3'-(3-aminopropyl)-1',1'-dimethylspiro[cyclopentane-1,6'-indeno[1,2-e]indol-3-ium]-2'-yl]prop-2-enylidene]-N,N,3,3-tetramethylindol-5-amine is CN(C)c1ccc2c(c1)C(C)(C)C(=CC=CC1=[N+](CCCN)c3ccc4c(c3C1(C)C)-c1ccccc1C41CCCC1)N2CCCN.
What is the InChIKey of 1-(3-aminopropyl)-2-[3-[3'-(3-aminopropyl)-1',1'-dimethylspiro[cyclopentane-1,6'-indeno[1,2-e]indol-3-ium]-2'-yl]prop-2-enylidene]-N,N,3,3-tetramethylindol-5-amine?
The InChIKey is BNSCJGOTCUOBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54N5/c1-40(2)33-28-29(45(5)6)18-20-34(33)46(26-12-24-43)36(40)16-11-17-37-41(3,4)39-35(47(37)27-13-25-44)21-19-32-38(39)30-14-7-8-15-31(30)42(32)22-9-10-23-42/h7-8,11,14-21,28H,9-10,12-13,22-27,43-44H2,1-6H3/q+1.
What are the key properties of 1-(3-aminopropyl)-2-[3-[3'-(3-aminopropyl)-1',1'-dimethylspiro[cyclopentane-1,6'-indeno[1,2-e]indol-3-ium]-2'-yl]prop-2-enylidene]-N,N,3,3-tetramethylindol-5-amine?
1-(3-aminopropyl)-2-[3-[3'-(3-aminopropyl)-1',1'-dimethylspiro[cyclopentane-1,6'-indeno[1,2-e]indol-3-ium]-2'-yl]prop-2-enylidene]-N,N,3,3-tetramethylindol-5-amine has a molecular weight of 628.93 g/mol, XLogP of 7.90, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropyl)-2-[3-[3'-(3-aminopropyl)-1',1'-dimethylspiro[cyclopentane-1,6'-indeno[1,2-e]indol-3-ium]-2'-yl]prop-2-enylidene]-N,N,3,3-tetramethylindol-5-amine is sourced from PubChem (CID 157405885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).