6-chloro-2-[(Z)-4-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)but-2-enyl]-9H-pyrido[3,4-b]indol-2-ium dichloride

C26H20Cl4N4 — CID 44578489

IUPAC6-chloro-2-[(Z)-4-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)but-2-enyl]-9H-pyrido[3,4-b]indol-2-ium dichloride
SMILESClc1ccc2[nH]c3c[n+](C/C=C\C[n+]4ccc5c(c4)[nH]c4ccc(Cl)cc45)ccc3c2c1.[Cl-].[Cl-]
InChIInChI=1S/C26H18Cl2N4.2ClH/c27-17-3-5-23-21(13-17)19-7-11-31(15-25(19)29-23)9-1-2-10-32-12-8-20-22-14-18(28)4-6-24(22)30-26(20)16-32;;/h1-8,11-16H,9-10H2;2*1H/b2-1-;;
InChIKeyNDNFOPPPDGCGDD-UAIGNFCESA-N
MW530.29 g/mol
LogP0.10
Rot. Bonds4

About 6-chloro-2-[(Z)-4-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)but-2-enyl]-9H-pyrido[3,4-b]indol-2-ium dichloride

6-chloro-2-[(Z)-4-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)but-2-enyl]-9H-pyrido[3,4-b]indol-2-ium dichloride (PubChem CID 44578489) has the molecular formula C26H20Cl4N4 and a molecular weight of 530.29 g/mol. Its IUPAC name is 6-chloro-2-[(Z)-4-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)but-2-enyl]-9H-pyrido[3,4-b]indol-2-ium dichloride.

Molecular Properties

Compound Name6-chloro-2-[(Z)-4-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)but-2-enyl]-9H-pyrido[3,4-b]indol-2-ium dichloride
PubChem CID44578489
Molecular FormulaC26H20Cl4N4
Molecular Weight530.29 g/mol
Exact Mass528.04
IUPAC Name6-chloro-2-[(Z)-4-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)but-2-enyl]-9H-pyrido[3,4-b]indol-2-ium dichloride
SMILESClc1ccc2[nH]c3c[n+](C/C=C\C[n+]4ccc5c(c4)[nH]c4ccc(Cl)cc45)ccc3c2c1.[Cl-].[Cl-]
InChIInChI=1S/C26H18Cl2N4.2ClH/c27-17-3-5-23-21(13-17)19-7-11-31(15-25(19)29-23)9-1-2-10-32-12-8-20-22-14-18(28)4-6-24(22)30-26(20)16-32;;/h1-8,11-16H,9-10H2;2*1H/b2-1-;;
InChIKeyNDNFOPPPDGCGDD-UAIGNFCESA-N
XLogP0.10
TPSA39.34 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.29
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(Z)-4-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)but-2-enyl]-9H-pyrido[3,4-b]indol-2-ium dichloride?
The IUPAC name of 6-chloro-2-[(Z)-4-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)but-2-enyl]-9H-pyrido[3,4-b]indol-2-ium dichloride (CID 44578489) is 6-chloro-2-[(Z)-4-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)but-2-enyl]-9H-pyrido[3,4-b]indol-2-ium dichloride.
What is the SMILES notation for 6-chloro-2-[(Z)-4-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)but-2-enyl]-9H-pyrido[3,4-b]indol-2-ium dichloride?
The canonical SMILES for 6-chloro-2-[(Z)-4-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)but-2-enyl]-9H-pyrido[3,4-b]indol-2-ium dichloride is Clc1ccc2[nH]c3c[n+](C/C=C\C[n+]4ccc5c(c4)[nH]c4ccc(Cl)cc45)ccc3c2c1.[Cl-].[Cl-].
What is the InChIKey of 6-chloro-2-[(Z)-4-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)but-2-enyl]-9H-pyrido[3,4-b]indol-2-ium dichloride?
The InChIKey is NDNFOPPPDGCGDD-UAIGNFCESA-N. The full InChI is InChI=1S/C26H18Cl2N4.2ClH/c27-17-3-5-23-21(13-17)19-7-11-31(15-25(19)29-23)9-1-2-10-32-12-8-20-22-14-18(28)4-6-24(22)30-26(20)16-32;;/h1-8,11-16H,9-10H2;2*1H/b2-1-;;.
What are the key properties of 6-chloro-2-[(Z)-4-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)but-2-enyl]-9H-pyrido[3,4-b]indol-2-ium dichloride?
6-chloro-2-[(Z)-4-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)but-2-enyl]-9H-pyrido[3,4-b]indol-2-ium dichloride has a molecular weight of 530.29 g/mol, XLogP of 0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(Z)-4-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)but-2-enyl]-9H-pyrido[3,4-b]indol-2-ium dichloride is sourced from PubChem (CID 44578489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).