N-[4-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]amino]-4-oxobutyl]-2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)-N-methylbenzamide

C63H72N5O3+ — CID 169195632

About N-[4-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]amino]-4-oxobutyl]-2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)-N-methylbenzamide

N-[4-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]amino]-4-oxobutyl]-2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)-N-methylbenzamide (PubChem CID 169195632) has the molecular formula C63H72N5O3+ and a molecular weight of 947.30 g/mol. Its IUPAC name is N-[4-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]amino]-4-oxobutyl]-2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)-N-methylbenzamide.

Molecular Properties

• Compound Name: N-[4-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]amino]-4-oxobutyl]-2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)-N-methylbenzamide
• PubChem CID: 169195632
• Molecular Formula: C63H72N5O3+
• Molecular Weight: 947.30 g/mol
• Exact Mass: 946.56
• IUPAC Name: N-[4-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]amino]-4-oxobutyl]-2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)-N-methylbenzamide
• SMILES: CCN1c2cc3c(cc2C(C)CC1(C)C)C(c1ccccc1C(=O)N(C)CCCC(=O)NCCCCCC(=O)N1Cc2ccccc2C#Cc2ccccc21)=c1cc2c4c(c1C3(C)C)CCC[N+]=4CCC2
• InChI: InChI=1S/C63H71N5O3/c1-8-68-55-39-53-51(38-50(55)42(2)40-62(68,3)4)58(52-37-45-24-18-35-66-36-19-27-49(60(45)66)59(52)63(53,5)6)47-25-14-15-26-48(47)61(71)65(7)34-20-29-56(69)64-33-17-9-10-30-57(70)67-41-46-23-12-11-21-43(46)31-32-44-22-13-16-28-54(44)67/h11-16,21-23,25-26,28,37-39,42H,8-10,17-20,24,27,29-30,33-36,40-41H2,1-7H3/p+1
• InChIKey: JCEWBYDVBGKLTF-UHFFFAOYSA-O
• XLogP: 9.54
• TPSA: 75.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.30
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]amino]-4-oxobutyl]-2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)-N-methylbenzamide?

The IUPAC name of N-[4-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]amino]-4-oxobutyl]-2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)-N-methylbenzamide (CID 169195632) is N-[4-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]amino]-4-oxobutyl]-2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)-N-methylbenzamide.

What is the SMILES notation for N-[4-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]amino]-4-oxobutyl]-2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)-N-methylbenzamide?

The canonical SMILES for N-[4-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]amino]-4-oxobutyl]-2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)-N-methylbenzamide is CCN1c2cc3c(cc2C(C)CC1(C)C)C(c1ccccc1C(=O)N(C)CCCC(=O)NCCCCCC(=O)N1Cc2ccccc2C#Cc2ccccc21)=c1cc2c4c(c1C3(C)C)CCC[N+]=4CCC2.

What is the InChIKey of N-[4-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]amino]-4-oxobutyl]-2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)-N-methylbenzamide?

The InChIKey is JCEWBYDVBGKLTF-UHFFFAOYSA-O. The full InChI is InChI=1S/C63H71N5O3/c1-8-68-55-39-53-51(38-50(55)42(2)40-62(68,3)4)58(52-37-45-24-18-35-66-36-19-27-49(60(45)66)59(52)63(53,5)6)47-25-14-15-26-48(47)61(71)65(7)34-20-29-56(69)64-33-17-9-10-30-57(70)67-41-46-23-12-11-21-43(46)31-32-44-22-13-16-28-54(44)67/h11-16,21-23,25-26,28,37-39,42H,8-10,17-20,24,27,29-30,33-36,40-41H2,1-7H3/p+1.

What are the key properties of N-[4-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]amino]-4-oxobutyl]-2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)-N-methylbenzamide?

N-[4-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]amino]-4-oxobutyl]-2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)-N-methylbenzamide has a molecular weight of 947.30 g/mol, XLogP of 9.54, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]amino]-4-oxobutyl]-2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)-N-methylbenzamide is sourced from PubChem (CID 169195632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).