(2E)-2-[[(3E)-2-chloro-3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-3-[(2-methoxycyclopenta-2,4-dien-1-yl)methyl]-3-methyl-1-(3-methylbutyl)indole

C44H56ClN2O+ — CID 59444685

IUPAC(2E)-2-[[(3E)-2-chloro-3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-3-[(2-methoxycyclopenta-2,4-dien-1-yl)methyl]-3-methyl-1-(3-methylbutyl)indole
SMILESCOC1=CC=CC1CC1(C)/C(=C\C2=C(Cl)/C(=C/C3=[N+](CCC(C)C)c4ccccc4C3(C)C)CCC2)N(CCC(C)C)c2ccccc21
InChIInChI=1S/C44H56ClN2O/c1-30(2)23-25-46-37-20-11-9-18-35(37)43(5,6)40(46)27-32-15-13-16-33(42(32)45)28-41-44(7,29-34-17-14-22-39(34)48-8)36-19-10-12-21-38(36)47(41)26-24-31(3)4/h9-12,14,17-22,27-28,30-31,34H,13,15-16,23-26,29H2,1-8H3/q+1
InChIKeyYYCSCSMRGINFCP-UHFFFAOYSA-N
MW664.40 g/mol
LogP11.53
Rot. Bonds11

About (2E)-2-[[(3E)-2-chloro-3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-3-[(2-methoxycyclopenta-2,4-dien-1-yl)methyl]-3-methyl-1-(3-methylbutyl)indole

(2E)-2-[[(3E)-2-chloro-3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-3-[(2-methoxycyclopenta-2,4-dien-1-yl)methyl]-3-methyl-1-(3-methylbutyl)indole (PubChem CID 59444685) has the molecular formula C44H56ClN2O+ and a molecular weight of 664.40 g/mol. Its IUPAC name is (2E)-2-[[(3E)-2-chloro-3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-3-[(2-methoxycyclopenta-2,4-dien-1-yl)methyl]-3-methyl-1-(3-methylbutyl)indole.

Molecular Properties

Compound Name(2E)-2-[[(3E)-2-chloro-3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-3-[(2-methoxycyclopenta-2,4-dien-1-yl)methyl]-3-methyl-1-(3-methylbutyl)indole
PubChem CID59444685
Molecular FormulaC44H56ClN2O+
Molecular Weight664.40 g/mol
Exact Mass663.41
IUPAC Name(2E)-2-[[(3E)-2-chloro-3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-3-[(2-methoxycyclopenta-2,4-dien-1-yl)methyl]-3-methyl-1-(3-methylbutyl)indole
SMILESCOC1=CC=CC1CC1(C)/C(=C\C2=C(Cl)/C(=C/C3=[N+](CCC(C)C)c4ccccc4C3(C)C)CCC2)N(CCC(C)C)c2ccccc21
InChIInChI=1S/C44H56ClN2O/c1-30(2)23-25-46-37-20-11-9-18-35(37)43(5,6)40(46)27-32-15-13-16-33(42(32)45)28-41-44(7,29-34-17-14-22-39(34)48-8)36-19-10-12-21-38(36)47(41)26-24-31(3)4/h9-12,14,17-22,27-28,30-31,34H,13,15-16,23-26,29H2,1-8H3/q+1
InChIKeyYYCSCSMRGINFCP-UHFFFAOYSA-N
XLogP11.53
TPSA15.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.40
LogP ≤ 511.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E)-2-[[(3E)-2-chloro-3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-3-[(2-methoxycyclopenta-2,4-dien-1-yl)methyl]-3-methyl-1-(3-methylbutyl)indole with MolForge

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Launch Full Analysis

Related Compounds

1-[5-[[(2E)-2-[[(3E)-2-chloro-3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]cyclopenten-1-yl]methylidene]-3-methyl-1-(3-methylbutyl)indol-3-yl]methyl]cyclopenta-1,3-dien-1-yl]ethanone
CID 59347607
2-[3-[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-methylbutyl)indole perchlorate
CID 161154737
2-[2-[2-[2-chloro-3-[2-[1-(2-hydroxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanol
CID 54480213
2-[2-[2-chloro-3-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(1-methoxyethyl)-3,3-dimethylindole
CID 173494236
5-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(5-formyloxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]pentyl formate
CID 140825174
1-benzyl-3-(4-cyclopentylbutyl)-2-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-1-methylbenzo[e]indole
CID 76611620
(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole
CID 10077877
bromo-[3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-(4-bromoazanidylbutyl)-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl]azanide
CID 59391491
6-[(2E)-2-[2-[3-[(E)-2-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid
CID 178184435
4-[2-[2-[2-chloro-3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butanoic acid
CID 76584105
6-[(2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid;ethane
CID 178164263
4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 10259348

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[(3E)-2-chloro-3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-3-[(2-methoxycyclopenta-2,4-dien-1-yl)methyl]-3-methyl-1-(3-methylbutyl)indole?
The IUPAC name of (2E)-2-[[(3E)-2-chloro-3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-3-[(2-methoxycyclopenta-2,4-dien-1-yl)methyl]-3-methyl-1-(3-methylbutyl)indole (CID 59444685) is (2E)-2-[[(3E)-2-chloro-3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-3-[(2-methoxycyclopenta-2,4-dien-1-yl)methyl]-3-methyl-1-(3-methylbutyl)indole.
What is the SMILES notation for (2E)-2-[[(3E)-2-chloro-3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-3-[(2-methoxycyclopenta-2,4-dien-1-yl)methyl]-3-methyl-1-(3-methylbutyl)indole?
The canonical SMILES for (2E)-2-[[(3E)-2-chloro-3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-3-[(2-methoxycyclopenta-2,4-dien-1-yl)methyl]-3-methyl-1-(3-methylbutyl)indole is COC1=CC=CC1CC1(C)/C(=C\C2=C(Cl)/C(=C/C3=[N+](CCC(C)C)c4ccccc4C3(C)C)CCC2)N(CCC(C)C)c2ccccc21.
What is the InChIKey of (2E)-2-[[(3E)-2-chloro-3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-3-[(2-methoxycyclopenta-2,4-dien-1-yl)methyl]-3-methyl-1-(3-methylbutyl)indole?
The InChIKey is YYCSCSMRGINFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H56ClN2O/c1-30(2)23-25-46-37-20-11-9-18-35(37)43(5,6)40(46)27-32-15-13-16-33(42(32)45)28-41-44(7,29-34-17-14-22-39(34)48-8)36-19-10-12-21-38(36)47(41)26-24-31(3)4/h9-12,14,17-22,27-28,30-31,34H,13,15-16,23-26,29H2,1-8H3/q+1.
What are the key properties of (2E)-2-[[(3E)-2-chloro-3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-3-[(2-methoxycyclopenta-2,4-dien-1-yl)methyl]-3-methyl-1-(3-methylbutyl)indole?
(2E)-2-[[(3E)-2-chloro-3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-3-[(2-methoxycyclopenta-2,4-dien-1-yl)methyl]-3-methyl-1-(3-methylbutyl)indole has a molecular weight of 664.40 g/mol, XLogP of 11.53, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[(3E)-2-chloro-3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-3-[(2-methoxycyclopenta-2,4-dien-1-yl)methyl]-3-methyl-1-(3-methylbutyl)indole is sourced from PubChem (CID 59444685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).