10-[4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridine-3-carbonyl]oxydecyl-trimethylazanium

C31H47N4O5+ — CID 118738348

IUPAC10-[4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridine-3-carbonyl]oxydecyl-trimethylazanium
SMILESCC1=C(C(=O)OCCCCCCCCCC[N+](C)(C)C)C(c2cccc3nonc23)C(C(=O)OC(C)C)=C(C)N1
InChIInChI=1S/C31H46N4O5/c1-21(2)39-31(37)27-23(4)32-22(3)26(28(27)24-17-16-18-25-29(24)34-40-33-25)30(36)38-20-15-13-11-9-8-10-12-14-19-35(5,6)7/h16-18,21,28H,8-15,19-20H2,1-7H3/p+1
InChIKeyMPZILEAILJCTEU-UHFFFAOYSA-O
MW555.74 g/mol
LogP5.78
Rot. Bonds15

About 10-[4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridine-3-carbonyl]oxydecyl-trimethylazanium

10-[4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridine-3-carbonyl]oxydecyl-trimethylazanium (PubChem CID 118738348) has the molecular formula C31H47N4O5+ and a molecular weight of 555.74 g/mol. Its IUPAC name is 10-[4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridine-3-carbonyl]oxydecyl-trimethylazanium.

Molecular Properties

Compound Name10-[4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridine-3-carbonyl]oxydecyl-trimethylazanium
PubChem CID118738348
Molecular FormulaC31H47N4O5+
Molecular Weight555.74 g/mol
Exact Mass555.35
IUPAC Name10-[4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridine-3-carbonyl]oxydecyl-trimethylazanium
SMILESCC1=C(C(=O)OCCCCCCCCCC[N+](C)(C)C)C(c2cccc3nonc23)C(C(=O)OC(C)C)=C(C)N1
InChIInChI=1S/C31H46N4O5/c1-21(2)39-31(37)27-23(4)32-22(3)26(28(27)24-17-16-18-25-29(24)34-40-33-25)30(36)38-20-15-13-11-9-8-10-12-14-19-35(5,6)7/h16-18,21,28H,8-15,19-20H2,1-7H3/p+1
InChIKeyMPZILEAILJCTEU-UHFFFAOYSA-O
XLogP5.78
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.74
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-[4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridine-3-carbonyl]oxydecyl-trimethylazanium?
The IUPAC name of 10-[4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridine-3-carbonyl]oxydecyl-trimethylazanium (CID 118738348) is 10-[4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridine-3-carbonyl]oxydecyl-trimethylazanium.
What is the SMILES notation for 10-[4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridine-3-carbonyl]oxydecyl-trimethylazanium?
The canonical SMILES for 10-[4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridine-3-carbonyl]oxydecyl-trimethylazanium is CC1=C(C(=O)OCCCCCCCCCC[N+](C)(C)C)C(c2cccc3nonc23)C(C(=O)OC(C)C)=C(C)N1.
What is the InChIKey of 10-[4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridine-3-carbonyl]oxydecyl-trimethylazanium?
The InChIKey is MPZILEAILJCTEU-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H46N4O5/c1-21(2)39-31(37)27-23(4)32-22(3)26(28(27)24-17-16-18-25-29(24)34-40-33-25)30(36)38-20-15-13-11-9-8-10-12-14-19-35(5,6)7/h16-18,21,28H,8-15,19-20H2,1-7H3/p+1.
What are the key properties of 10-[4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridine-3-carbonyl]oxydecyl-trimethylazanium?
10-[4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridine-3-carbonyl]oxydecyl-trimethylazanium has a molecular weight of 555.74 g/mol, XLogP of 5.78, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridine-3-carbonyl]oxydecyl-trimethylazanium is sourced from PubChem (CID 118738348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).