N-(2-aminoethyl)-3-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenecarboximidate

C34H36N4O2 — CID 53467155

About N-(2-aminoethyl)-3-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenecarboximidate

N-(2-aminoethyl)-3-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenecarboximidate (PubChem CID 53467155) has the molecular formula C34H36N4O2 and a molecular weight of 532.69 g/mol. Its IUPAC name is N-(2-aminoethyl)-3-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenecarboximidate.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-3-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenecarboximidate
• PubChem CID: 53467155
• Molecular Formula: C34H36N4O2
• Molecular Weight: 532.69 g/mol
• Exact Mass: 532.28
• IUPAC Name: N-(2-aminoethyl)-3-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenecarboximidate
• SMILES: NCC/N=C(\[O-])c1cccc(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)c1
• InChI: InChI=1S/C34H36N4O2/c35-12-13-36-34(39)24-7-1-6-21(18-24)29-27-19-22-8-2-14-37-16-4-10-25(30(22)37)32(27)40-33-26-11-5-17-38-15-3-9-23(31(26)38)20-28(29)33/h1,6-7,18-20H,2-5,8-17,35H2
• InChIKey: LHRDSJHVMJJXIQ-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 76.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.69
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-3-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenecarboximidate?

The IUPAC name of N-(2-aminoethyl)-3-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenecarboximidate (CID 53467155) is N-(2-aminoethyl)-3-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenecarboximidate.

What is the SMILES notation for N-(2-aminoethyl)-3-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenecarboximidate?

The canonical SMILES for N-(2-aminoethyl)-3-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenecarboximidate is NCC/N=C(\[O-])c1cccc(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)c1.

What is the InChIKey of N-(2-aminoethyl)-3-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenecarboximidate?

The InChIKey is LHRDSJHVMJJXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O2/c35-12-13-36-34(39)24-7-1-6-21(18-24)29-27-19-22-8-2-14-37-16-4-10-25(30(22)37)32(27)40-33-26-11-5-17-38-15-3-9-23(31(26)38)20-28(29)33/h1,6-7,18-20H,2-5,8-17,35H2.

What are the key properties of N-(2-aminoethyl)-3-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenecarboximidate?

N-(2-aminoethyl)-3-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenecarboximidate has a molecular weight of 532.69 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-3-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenecarboximidate is sourced from PubChem (CID 53467155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).