2-[3-(1,1-dimethyl-3-propan-2-ylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,3-diethylimidazo[4,5-b]quinoxalin-3-ium

C33H36N5+ — CID 59041208

IUPAC2-[3-(1,1-dimethyl-3-propan-2-ylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,3-diethylimidazo[4,5-b]quinoxalin-3-ium
SMILESCCn1c(C=CC=C2N(C(C)C)c3ccc4ccccc4c3C2(C)C)[n+](CC)c2nc3ccccc3nc21
InChIInChI=1S/C33H36N5/c1-7-36-29(37(8-2)32-31(36)34-25-16-11-12-17-26(25)35-32)19-13-18-28-33(5,6)30-24-15-10-9-14-23(24)20-21-27(30)38(28)22(3)4/h9-22H,7-8H2,1-6H3/q+1
InChIKeyMDUQQPJMPPAUHT-UHFFFAOYSA-N
MW502.69 g/mol
LogP7.17
Rot. Bonds5

About 2-[3-(1,1-dimethyl-3-propan-2-ylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,3-diethylimidazo[4,5-b]quinoxalin-3-ium

2-[3-(1,1-dimethyl-3-propan-2-ylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,3-diethylimidazo[4,5-b]quinoxalin-3-ium (PubChem CID 59041208) has the molecular formula C33H36N5+ and a molecular weight of 502.69 g/mol. Its IUPAC name is 2-[3-(1,1-dimethyl-3-propan-2-ylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,3-diethylimidazo[4,5-b]quinoxalin-3-ium.

Molecular Properties

Compound Name2-[3-(1,1-dimethyl-3-propan-2-ylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,3-diethylimidazo[4,5-b]quinoxalin-3-ium
PubChem CID59041208
Molecular FormulaC33H36N5+
Molecular Weight502.69 g/mol
Exact Mass502.30
IUPAC Name2-[3-(1,1-dimethyl-3-propan-2-ylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,3-diethylimidazo[4,5-b]quinoxalin-3-ium
SMILESCCn1c(C=CC=C2N(C(C)C)c3ccc4ccccc4c3C2(C)C)[n+](CC)c2nc3ccccc3nc21
InChIInChI=1S/C33H36N5/c1-7-36-29(37(8-2)32-31(36)34-25-16-11-12-17-26(25)35-32)19-13-18-28-33(5,6)30-24-15-10-9-14-23(24)20-21-27(30)38(28)22(3)4/h9-22H,7-8H2,1-6H3/q+1
InChIKeyMDUQQPJMPPAUHT-UHFFFAOYSA-N
XLogP7.17
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.69
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,1-dimethyl-3-propan-2-ylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,3-diethylimidazo[4,5-b]quinoxalin-3-ium?
The IUPAC name of 2-[3-(1,1-dimethyl-3-propan-2-ylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,3-diethylimidazo[4,5-b]quinoxalin-3-ium (CID 59041208) is 2-[3-(1,1-dimethyl-3-propan-2-ylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,3-diethylimidazo[4,5-b]quinoxalin-3-ium.
What is the SMILES notation for 2-[3-(1,1-dimethyl-3-propan-2-ylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,3-diethylimidazo[4,5-b]quinoxalin-3-ium?
The canonical SMILES for 2-[3-(1,1-dimethyl-3-propan-2-ylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,3-diethylimidazo[4,5-b]quinoxalin-3-ium is CCn1c(C=CC=C2N(C(C)C)c3ccc4ccccc4c3C2(C)C)[n+](CC)c2nc3ccccc3nc21.
What is the InChIKey of 2-[3-(1,1-dimethyl-3-propan-2-ylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,3-diethylimidazo[4,5-b]quinoxalin-3-ium?
The InChIKey is MDUQQPJMPPAUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N5/c1-7-36-29(37(8-2)32-31(36)34-25-16-11-12-17-26(25)35-32)19-13-18-28-33(5,6)30-24-15-10-9-14-23(24)20-21-27(30)38(28)22(3)4/h9-22H,7-8H2,1-6H3/q+1.
What are the key properties of 2-[3-(1,1-dimethyl-3-propan-2-ylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,3-diethylimidazo[4,5-b]quinoxalin-3-ium?
2-[3-(1,1-dimethyl-3-propan-2-ylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,3-diethylimidazo[4,5-b]quinoxalin-3-ium has a molecular weight of 502.69 g/mol, XLogP of 7.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,1-dimethyl-3-propan-2-ylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,3-diethylimidazo[4,5-b]quinoxalin-3-ium is sourced from PubChem (CID 59041208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).