N-(3-aminooxypropyl)-6-[(1E,3Z,5E)-1-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-5-(3,3-dimethyl-1-propylindol-2-ylidene)penta-1,3-dien-3-yl]pyridine-3-carboxamide

C40H50N5O2+ — CID 122635074

IUPACN-(3-aminooxypropyl)-6-[(1E,3Z,5E)-1-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-5-(3,3-dimethyl-1-propylindol-2-ylidene)penta-1,3-dien-3-yl]pyridine-3-carboxamide
SMILESCCCN1/C(=C/C=C(/C=C/C2=[N+](CCC)c3ccccc3C2(C)C)c2ccc(C(=O)NCCCON)cn2)C(C)(C)c2ccccc21
InChIInChI=1S/C40H49N5O2/c1-7-25-44-34-16-11-9-14-31(34)39(3,4)36(44)22-19-29(33-21-18-30(28-43-33)38(46)42-24-13-27-47-41)20-23-37-40(5,6)32-15-10-12-17-35(32)45(37)26-8-2/h9-12,14-23,28H,7-8,13,24-27,41H2,1-6H3/p+1
InChIKeyQSXHHUCMMFKWOR-UHFFFAOYSA-O
MW632.87 g/mol
LogP7.61
Rot. Bonds13

About N-(3-aminooxypropyl)-6-[(1E,3Z,5E)-1-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-5-(3,3-dimethyl-1-propylindol-2-ylidene)penta-1,3-dien-3-yl]pyridine-3-carboxamide

N-(3-aminooxypropyl)-6-[(1E,3Z,5E)-1-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-5-(3,3-dimethyl-1-propylindol-2-ylidene)penta-1,3-dien-3-yl]pyridine-3-carboxamide (PubChem CID 122635074) has the molecular formula C40H50N5O2+ and a molecular weight of 632.87 g/mol. Its IUPAC name is N-(3-aminooxypropyl)-6-[(1E,3Z,5E)-1-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-5-(3,3-dimethyl-1-propylindol-2-ylidene)penta-1,3-dien-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3-aminooxypropyl)-6-[(1E,3Z,5E)-1-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-5-(3,3-dimethyl-1-propylindol-2-ylidene)penta-1,3-dien-3-yl]pyridine-3-carboxamide
PubChem CID122635074
Molecular FormulaC40H50N5O2+
Molecular Weight632.87 g/mol
Exact Mass632.40
IUPAC NameN-(3-aminooxypropyl)-6-[(1E,3Z,5E)-1-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-5-(3,3-dimethyl-1-propylindol-2-ylidene)penta-1,3-dien-3-yl]pyridine-3-carboxamide
SMILESCCCN1/C(=C/C=C(/C=C/C2=[N+](CCC)c3ccccc3C2(C)C)c2ccc(C(=O)NCCCON)cn2)C(C)(C)c2ccccc21
InChIInChI=1S/C40H49N5O2/c1-7-25-44-34-16-11-9-14-31(34)39(3,4)36(44)22-19-29(33-21-18-30(28-43-33)38(46)42-24-13-27-47-41)20-23-37-40(5,6)32-15-10-12-17-35(32)45(37)26-8-2/h9-12,14-23,28H,7-8,13,24-27,41H2,1-6H3/p+1
InChIKeyQSXHHUCMMFKWOR-UHFFFAOYSA-O
XLogP7.61
TPSA83.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.87
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-(3-aminooxypropyl)-6-[(1E,3Z,5E)-1-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-5-(3,3-dimethyl-1-propylindol-2-ylidene)penta-1,3-dien-3-yl]pyridine-3-carboxamide with MolForge

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Related Compounds

3-[(2E)-2-[(2Z,4E)-3-[5-[(6-amino-6-oxohexyl)carbamoyl]-2-pyridinyl]-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
CID 137143220
3-[2-[(1E,3Z,5E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]-3-[5-[(7-methyl-6-oxooctyl)carbamoyl]-2-pyridinyl]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate
CID 140634313
(2E)-2-[(2Z,4E)-5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-3-(1-methylpyridin-1-ium-4-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-propylindole
CID 176779961
(2E)-2-[(2Z,4E)-5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-3-pyridin-4-ylpenta-2,4-dienylidene]-3,3-dimethyl-1-propylindole
CID 176779959
(2E)-2-[(2Z,4E)-5-(1-butyl-3,3-dimethylindol-1-ium-2-yl)-3-[5-[[3-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-3-oxopropyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid
CID 89297273
(2E)-2-[(2Z,4E)-5-(1-butyl-3,3-dimethylindol-1-ium-2-yl)-3-[5-[[4-[2-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetyl]phenyl]methylcarbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid
CID 163936986
3-[3,3-dimethyl-2-[3-[5-[[6-[[2-[4-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]anilino]-2-oxoethyl]amino]-6-oxohexyl]carbamoyl]-2-pyridinyl]-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]propane-1-sulfonate;methane
CID 161197372
3-[(2E)-2-[(2E,4E,6E)-7-(3,3-dimethyl-1-propylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]-N-(3-triethoxysilylpropyl)propanamide
CID 59707716
CID 135997969
CID 135997969
N-(7,7-dimethyl-6-oxooctyl)-6-[(1E,3Z,5E)-1-[1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-3-ium-2-yl]-5-[1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carboxamide
CID 59399972
6-[(2Z)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide
CID 112758622
6-[2-[3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide
CID 175153013

Frequently Asked Questions

What is the IUPAC name of N-(3-aminooxypropyl)-6-[(1E,3Z,5E)-1-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-5-(3,3-dimethyl-1-propylindol-2-ylidene)penta-1,3-dien-3-yl]pyridine-3-carboxamide?
The IUPAC name of N-(3-aminooxypropyl)-6-[(1E,3Z,5E)-1-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-5-(3,3-dimethyl-1-propylindol-2-ylidene)penta-1,3-dien-3-yl]pyridine-3-carboxamide (CID 122635074) is N-(3-aminooxypropyl)-6-[(1E,3Z,5E)-1-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-5-(3,3-dimethyl-1-propylindol-2-ylidene)penta-1,3-dien-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-(3-aminooxypropyl)-6-[(1E,3Z,5E)-1-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-5-(3,3-dimethyl-1-propylindol-2-ylidene)penta-1,3-dien-3-yl]pyridine-3-carboxamide?
The canonical SMILES for N-(3-aminooxypropyl)-6-[(1E,3Z,5E)-1-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-5-(3,3-dimethyl-1-propylindol-2-ylidene)penta-1,3-dien-3-yl]pyridine-3-carboxamide is CCCN1/C(=C/C=C(/C=C/C2=[N+](CCC)c3ccccc3C2(C)C)c2ccc(C(=O)NCCCON)cn2)C(C)(C)c2ccccc21.
What is the InChIKey of N-(3-aminooxypropyl)-6-[(1E,3Z,5E)-1-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-5-(3,3-dimethyl-1-propylindol-2-ylidene)penta-1,3-dien-3-yl]pyridine-3-carboxamide?
The InChIKey is QSXHHUCMMFKWOR-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H49N5O2/c1-7-25-44-34-16-11-9-14-31(34)39(3,4)36(44)22-19-29(33-21-18-30(28-43-33)38(46)42-24-13-27-47-41)20-23-37-40(5,6)32-15-10-12-17-35(32)45(37)26-8-2/h9-12,14-23,28H,7-8,13,24-27,41H2,1-6H3/p+1.
What are the key properties of N-(3-aminooxypropyl)-6-[(1E,3Z,5E)-1-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-5-(3,3-dimethyl-1-propylindol-2-ylidene)penta-1,3-dien-3-yl]pyridine-3-carboxamide?
N-(3-aminooxypropyl)-6-[(1E,3Z,5E)-1-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-5-(3,3-dimethyl-1-propylindol-2-ylidene)penta-1,3-dien-3-yl]pyridine-3-carboxamide has a molecular weight of 632.87 g/mol, XLogP of 7.61, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminooxypropyl)-6-[(1E,3Z,5E)-1-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-5-(3,3-dimethyl-1-propylindol-2-ylidene)penta-1,3-dien-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 122635074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).