tert-butyl N-[3-[(5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl)oxy]propyl]carbamate

C29H31N2O6+ — CID 157414507

About tert-butyl N-[3-[(5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl)oxy]propyl]carbamate

tert-butyl N-[3-[(5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl)oxy]propyl]carbamate (PubChem CID 157414507) has the molecular formula C29H31N2O6+ and a molecular weight of 503.58 g/mol. Its IUPAC name is tert-butyl N-[3-[(5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl)oxy]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[(5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl)oxy]propyl]carbamate
• PubChem CID: 157414507
• Molecular Formula: C29H31N2O6+
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.22
• IUPAC Name: tert-butyl N-[3-[(5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl)oxy]propyl]carbamate
• SMILES: COc1ccc2c(c[n+]3c4c2ccc2c5c(cc(c24)CC3)OCO5)c1OCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C29H30N2O6/c1-29(2,3)37-28(32)30-11-5-13-34-27-21-15-31-12-10-17-14-23-26(36-16-35-23)20-7-6-19(25(31)24(17)20)18(21)8-9-22(27)33-4/h6-9,14-15H,5,10-13,16H2,1-4H3/p+1
• InChIKey: BORJUDMNNNQMQJ-UHFFFAOYSA-O
• XLogP: 5.02
• TPSA: 79.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl)oxy]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[(5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl)oxy]propyl]carbamate (CID 157414507) is tert-butyl N-[3-[(5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl)oxy]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[(5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl)oxy]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[(5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl)oxy]propyl]carbamate is COc1ccc2c(c[n+]3c4c2ccc2c5c(cc(c24)CC3)OCO5)c1OCCCNC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[3-[(5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl)oxy]propyl]carbamate?

The InChIKey is BORJUDMNNNQMQJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H30N2O6/c1-29(2,3)37-28(32)30-11-5-13-34-27-21-15-31-12-10-17-14-23-26(36-16-35-23)20-7-6-19(25(31)24(17)20)18(21)8-9-22(27)33-4/h6-9,14-15H,5,10-13,16H2,1-4H3/p+1.

What are the key properties of tert-butyl N-[3-[(5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl)oxy]propyl]carbamate?

tert-butyl N-[3-[(5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl)oxy]propyl]carbamate has a molecular weight of 503.58 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[(5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl)oxy]propyl]carbamate is sourced from PubChem (CID 157414507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).