ethyl N-[6-butyl-3-(ethoxycarbonylamino)-5-methylphenanthridin-5-ium-8-yl]carbamate

C24H30N3O4+ — CID 24841141

IUPACethyl N-[6-butyl-3-(ethoxycarbonylamino)-5-methylphenanthridin-5-ium-8-yl]carbamate
SMILESCCCCc1c2cc(NC(=O)OCC)ccc2c2ccc(NC(=O)OCC)cc2[n+]1C
InChIInChI=1S/C24H29N3O4/c1-5-8-9-21-20-14-16(25-23(28)30-6-2)10-12-18(20)19-13-11-17(15-22(19)27(21)4)26-24(29)31-7-3/h10-15H,5-9H2,1-4H3,(H,25,28)/p+1
InChIKeyGHPXLDQYFKOFJM-UHFFFAOYSA-O
MW424.52 g/mol
LogP5.30
Rot. Bonds7

About ethyl N-[6-butyl-3-(ethoxycarbonylamino)-5-methylphenanthridin-5-ium-8-yl]carbamate

ethyl N-[6-butyl-3-(ethoxycarbonylamino)-5-methylphenanthridin-5-ium-8-yl]carbamate (PubChem CID 24841141) has the molecular formula C24H30N3O4+ and a molecular weight of 424.52 g/mol. Its IUPAC name is ethyl N-[6-butyl-3-(ethoxycarbonylamino)-5-methylphenanthridin-5-ium-8-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[6-butyl-3-(ethoxycarbonylamino)-5-methylphenanthridin-5-ium-8-yl]carbamate
PubChem CID24841141
Molecular FormulaC24H30N3O4+
Molecular Weight424.52 g/mol
Exact Mass424.22
IUPAC Nameethyl N-[6-butyl-3-(ethoxycarbonylamino)-5-methylphenanthridin-5-ium-8-yl]carbamate
SMILESCCCCc1c2cc(NC(=O)OCC)ccc2c2ccc(NC(=O)OCC)cc2[n+]1C
InChIInChI=1S/C24H29N3O4/c1-5-8-9-21-20-14-16(25-23(28)30-6-2)10-12-18(20)19-13-11-17(15-22(19)27(21)4)26-24(29)31-7-3/h10-15H,5-9H2,1-4H3,(H,25,28)/p+1
InChIKeyGHPXLDQYFKOFJM-UHFFFAOYSA-O
XLogP5.30
TPSA80.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.52
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[6-[(4-aminophenyl)methyl]-5-methylphenanthridin-5-ium-8-yl]carbamate
CID 24841060
ethyl N-[6-(4-aminophenyl)-5-methylphenanthridin-5-ium-3-yl]carbamate
CID 24841100
ethyl N-(5,6-dimethylphenanthridin-5-ium-8-yl)carbamate;methyl hydrogen sulfate
CID 24841175
ethyl N-[3-(ethoxycarbonylamino)phenyl]carbamate
CID 897252
[3-(ethoxycarbonylamino)phenyl]carbamic acid
CID 12763081
ethyl N-[5-methyl-6-(4-nitrophenyl)phenanthridin-5-ium-2-yl]carbamate
CID 166612172
ethane;ethyl N-(4-methylphenyl)carbamate
CID 143199598
ethyl N-[3-[[4-(ethoxycarbonylamino)benzoyl]amino]phenyl]carbamate
CID 110178338
ethyl N-(4-benzyl-3-propylphenyl)carbamate
CID 159677631
ethyl N-(4-methylisoquinolin-6-yl)carbamate
CID 22674159
ethyl N-[3-(2-chloroethyl)-4-methyl-2-oxochromen-7-yl]carbamate
CID 152691120
ethyl N-(6-hydroxynaphthalen-2-yl)carbamate
CID 68802648

Frequently Asked Questions

What is the IUPAC name of ethyl N-[6-butyl-3-(ethoxycarbonylamino)-5-methylphenanthridin-5-ium-8-yl]carbamate?
The IUPAC name of ethyl N-[6-butyl-3-(ethoxycarbonylamino)-5-methylphenanthridin-5-ium-8-yl]carbamate (CID 24841141) is ethyl N-[6-butyl-3-(ethoxycarbonylamino)-5-methylphenanthridin-5-ium-8-yl]carbamate.
What is the SMILES notation for ethyl N-[6-butyl-3-(ethoxycarbonylamino)-5-methylphenanthridin-5-ium-8-yl]carbamate?
The canonical SMILES for ethyl N-[6-butyl-3-(ethoxycarbonylamino)-5-methylphenanthridin-5-ium-8-yl]carbamate is CCCCc1c2cc(NC(=O)OCC)ccc2c2ccc(NC(=O)OCC)cc2[n+]1C.
What is the InChIKey of ethyl N-[6-butyl-3-(ethoxycarbonylamino)-5-methylphenanthridin-5-ium-8-yl]carbamate?
The InChIKey is GHPXLDQYFKOFJM-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H29N3O4/c1-5-8-9-21-20-14-16(25-23(28)30-6-2)10-12-18(20)19-13-11-17(15-22(19)27(21)4)26-24(29)31-7-3/h10-15H,5-9H2,1-4H3,(H,25,28)/p+1.
What are the key properties of ethyl N-[6-butyl-3-(ethoxycarbonylamino)-5-methylphenanthridin-5-ium-8-yl]carbamate?
ethyl N-[6-butyl-3-(ethoxycarbonylamino)-5-methylphenanthridin-5-ium-8-yl]carbamate has a molecular weight of 424.52 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-butyl-3-(ethoxycarbonylamino)-5-methylphenanthridin-5-ium-8-yl]carbamate is sourced from PubChem (CID 24841141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).