N',3-diamino-4-oxo-6-(4-pentadecoxybenzoyl)chromene-2-carboximidamide

C32H44N4O4 — CID 70223026

IUPACN',3-diamino-4-oxo-6-(4-pentadecoxybenzoyl)chromene-2-carboximidamide
SMILESCCCCCCCCCCCCCCCOc1ccc(C(=O)c2ccc3oc(C(N)=NN)c(N)c(=O)c3c2)cc1
InChIInChI=1S/C32H44N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-39-25-18-15-23(16-19-25)29(37)24-17-20-27-26(22-24)30(38)28(33)31(40-27)32(34)36-35/h15-20,22H,2-14,21,33,35H2,1H3,(H2,34,36)
InChIKeyZJMXWQZUJIJGRK-UHFFFAOYSA-N
MW548.73 g/mol
LogP6.66
Rot. Bonds18

About N',3-diamino-4-oxo-6-(4-pentadecoxybenzoyl)chromene-2-carboximidamide

N',3-diamino-4-oxo-6-(4-pentadecoxybenzoyl)chromene-2-carboximidamide (PubChem CID 70223026) has the molecular formula C32H44N4O4 and a molecular weight of 548.73 g/mol. Its IUPAC name is N',3-diamino-4-oxo-6-(4-pentadecoxybenzoyl)chromene-2-carboximidamide.

Molecular Properties

Compound NameN',3-diamino-4-oxo-6-(4-pentadecoxybenzoyl)chromene-2-carboximidamide
PubChem CID70223026
Molecular FormulaC32H44N4O4
Molecular Weight548.73 g/mol
Exact Mass548.34
IUPAC NameN',3-diamino-4-oxo-6-(4-pentadecoxybenzoyl)chromene-2-carboximidamide
SMILESCCCCCCCCCCCCCCCOc1ccc(C(=O)c2ccc3oc(C(N)=NN)c(N)c(=O)c3c2)cc1
InChIInChI=1S/C32H44N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-39-25-18-15-23(16-19-25)29(37)24-17-20-27-26(22-24)30(38)28(33)31(40-27)32(34)36-35/h15-20,22H,2-14,21,33,35H2,1H3,(H2,34,36)
InChIKeyZJMXWQZUJIJGRK-UHFFFAOYSA-N
XLogP6.66
TPSA146.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.73
LogP ≤ 56.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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(3-chloro-4-methylphenyl)-(4-octoxyphenyl)methanone
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CID 102299008
(4-butoxyphenyl)-(2-butyl-5-methyl-1-benzofuran-3-yl)methanone
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[4-(4-pentoxybenzoyl)phenyl] 4-pentoxybenzoate
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CID 10207559
1-[6-(4-butoxybenzoyl)-9-ethylcarbazol-3-yl]heptan-1-one
CID 156846255
(5-amino-2-butyl-1-benzofuran-3-yl)-[4-(3-chloropropoxy)phenyl]methanone
CID 56926412
2-amino-1-(4-decoxyphenyl)propan-1-one
CID 19897003
(6-decoxy-4-hydroxy-2-oxochromen-3-yl) acetate
CID 54690561
2-bromo-1-(4-decoxyphenyl)ethanone
CID 13435454
1,6-bis(4-dodecoxyphenyl)hexane-1,3,4,6-tetrone
CID 71405251

Frequently Asked Questions

What is the IUPAC name of N',3-diamino-4-oxo-6-(4-pentadecoxybenzoyl)chromene-2-carboximidamide?
The IUPAC name of N',3-diamino-4-oxo-6-(4-pentadecoxybenzoyl)chromene-2-carboximidamide (CID 70223026) is N',3-diamino-4-oxo-6-(4-pentadecoxybenzoyl)chromene-2-carboximidamide.
What is the SMILES notation for N',3-diamino-4-oxo-6-(4-pentadecoxybenzoyl)chromene-2-carboximidamide?
The canonical SMILES for N',3-diamino-4-oxo-6-(4-pentadecoxybenzoyl)chromene-2-carboximidamide is CCCCCCCCCCCCCCCOc1ccc(C(=O)c2ccc3oc(C(N)=NN)c(N)c(=O)c3c2)cc1.
What is the InChIKey of N',3-diamino-4-oxo-6-(4-pentadecoxybenzoyl)chromene-2-carboximidamide?
The InChIKey is ZJMXWQZUJIJGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-39-25-18-15-23(16-19-25)29(37)24-17-20-27-26(22-24)30(38)28(33)31(40-27)32(34)36-35/h15-20,22H,2-14,21,33,35H2,1H3,(H2,34,36).
What are the key properties of N',3-diamino-4-oxo-6-(4-pentadecoxybenzoyl)chromene-2-carboximidamide?
N',3-diamino-4-oxo-6-(4-pentadecoxybenzoyl)chromene-2-carboximidamide has a molecular weight of 548.73 g/mol, XLogP of 6.66, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N',3-diamino-4-oxo-6-(4-pentadecoxybenzoyl)chromene-2-carboximidamide is sourced from PubChem (CID 70223026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).