N-[2-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide chloride

C47H65ClN4O — CID 159476453

IUPACN-[2-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide chloride
SMILESCCCN1C(=CC=C2CCCC(C=CC3=[N+](CCC)c4ccccc4C3(C)C)=C2N(CCCN2CCCCC2C)C(C)=O)C(C)(C)c2ccccc21.[Cl-]
InChIInChI=1S/C47H65N4O.ClH/c1-9-30-50-41-24-13-11-22-39(41)46(5,6)43(50)28-26-37-20-17-21-38(45(37)49(36(4)52)34-18-33-48-32-16-15-19-35(48)3)27-29-44-47(7,8)40-23-12-14-25-42(40)51(44)31-10-2;/h11-14,22-29,35H,9-10,15-21,30-34H2,1-8H3;1H/q+1;/p-1
InChIKeyITAQTFJWVWCPSK-UHFFFAOYSA-M
MW737.52 g/mol
LogP7.60
Rot. Bonds12

About N-[2-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide chloride

N-[2-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide chloride (PubChem CID 159476453) has the molecular formula C47H65ClN4O and a molecular weight of 737.52 g/mol. Its IUPAC name is N-[2-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide chloride.

Molecular Properties

Compound NameN-[2-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide chloride
PubChem CID159476453
Molecular FormulaC47H65ClN4O
Molecular Weight737.52 g/mol
Exact Mass736.48
IUPAC NameN-[2-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide chloride
SMILESCCCN1C(=CC=C2CCCC(C=CC3=[N+](CCC)c4ccccc4C3(C)C)=C2N(CCCN2CCCCC2C)C(C)=O)C(C)(C)c2ccccc21.[Cl-]
InChIInChI=1S/C47H65N4O.ClH/c1-9-30-50-41-24-13-11-22-39(41)46(5,6)43(50)28-26-37-20-17-21-38(45(37)49(36(4)52)34-18-33-48-32-16-15-19-35(48)3)27-29-44-47(7,8)40-23-12-14-25-42(40)51(44)31-10-2;/h11-14,22-29,35H,9-10,15-21,30-34H2,1-8H3;1H/q+1;/p-1
InChIKeyITAQTFJWVWCPSK-UHFFFAOYSA-M
XLogP7.60
TPSA29.80 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.52
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]propan-1-ol
CID 157205131
2-[[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2Z)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]amino]acetic acid
CID 59070820
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
(2E)-2-[(2E)-2-[3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole perchlorate
CID 171129871
(2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-2-phenoxycyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole
CID 59021977
(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-N-[[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanyl-methyl-λ3-iodanyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-amine
CID 177360645
1-butyl-2-[(2Z)-2-[3-[2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole
CID 123703056
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
6-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(6-oxoheptyl)indol-1-ium-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid
CID 142509212
6-[2-[2-[3-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]-N-methylhexanamide
CID 160932542
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
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 N-[2-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide chloride?
The IUPAC name of N-[2-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide chloride (CID 159476453) is N-[2-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide chloride.
What is the SMILES notation for N-[2-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide chloride?
The canonical SMILES for N-[2-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide chloride is CCCN1C(=CC=C2CCCC(C=CC3=[N+](CCC)c4ccccc4C3(C)C)=C2N(CCCN2CCCCC2C)C(C)=O)C(C)(C)c2ccccc21.[Cl-].
What is the InChIKey of N-[2-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide chloride?
The InChIKey is ITAQTFJWVWCPSK-UHFFFAOYSA-M. The full InChI is InChI=1S/C47H65N4O.ClH/c1-9-30-50-41-24-13-11-22-39(41)46(5,6)43(50)28-26-37-20-17-21-38(45(37)49(36(4)52)34-18-33-48-32-16-15-19-35(48)3)27-29-44-47(7,8)40-23-12-14-25-42(40)51(44)31-10-2;/h11-14,22-29,35H,9-10,15-21,30-34H2,1-8H3;1H/q+1;/p-1.
What are the key properties of N-[2-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide chloride?
N-[2-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide chloride has a molecular weight of 737.52 g/mol, XLogP of 7.60, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide chloride is sourced from PubChem (CID 159476453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).