2-[[2-[bis(carboxymethyl)amino]-3-[4-[3-[(23S)-17-(1-butoxyethyl)-4-butyl-12-ethyl-3,5,13,18,22,22,23,27-octamethyl-4,24,25,26-tetraza-8-azoniahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2,5,7,9(27),10,12,14,16,18,20-undecaen-23-yl]propanoylamino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid

C66H90N9O12+ — CID 123213348

About 2-[[2-[bis(carboxymethyl)amino]-3-[4-[3-[(23S)-17-(1-butoxyethyl)-4-butyl-12-ethyl-3,5,13,18,22,22,23,27-octamethyl-4,24,25,26-tetraza-8-azoniahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2,5,7,9(27),10,12,14,16,18,20-undecaen-23-yl]propanoylamino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid

2-[[2-[bis(carboxymethyl)amino]-3-[4-[3-[(23S)-17-(1-butoxyethyl)-4-butyl-12-ethyl-3,5,13,18,22,22,23,27-octamethyl-4,24,25,26-tetraza-8-azoniahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2,5,7,9(27),10,12,14,16,18,20-undecaen-23-yl]propanoylamino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid (PubChem CID 123213348) has the molecular formula C66H90N9O12+ and a molecular weight of 1201.50 g/mol. Its IUPAC name is 2-[[2-[bis(carboxymethyl)amino]-3-[4-[3-[(23S)-17-(1-butoxyethyl)-4-butyl-12-ethyl-3,5,13,18,22,22,23,27-octamethyl-4,24,25,26-tetraza-8-azoniahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2,5,7,9(27),10,12,14,16,18,20-undecaen-23-yl]propanoylamino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[bis(carboxymethyl)amino]-3-[4-[3-[(23S)-17-(1-butoxyethyl)-4-butyl-12-ethyl-3,5,13,18,22,22,23,27-octamethyl-4,24,25,26-tetraza-8-azoniahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2,5,7,9(27),10,12,14,16,18,20-undecaen-23-yl]propanoylamino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
• PubChem CID: 123213348
• Molecular Formula: C66H90N9O12+
• Molecular Weight: 1201.50 g/mol
• Exact Mass: 1200.67
• IUPAC Name: 2-[[2-[bis(carboxymethyl)amino]-3-[4-[3-[(23S)-17-(1-butoxyethyl)-4-butyl-12-ethyl-3,5,13,18,22,22,23,27-octamethyl-4,24,25,26-tetraza-8-azoniahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2,5,7,9(27),10,12,14,16,18,20-undecaen-23-yl]propanoylamino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
• SMILES: CCCCOC(C)c1c(C)c2cc3nc(c4c5[nH+]c(cc6[nH]c(cc1[nH]2)c(C)c6CC)c(C)c-5c(C)n(CCCC)c4C)[C@@](C)(CCC(=O)Nc1ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1)C3(C)C
• InChI: InChI=1S/C66H89N9O12/c1-13-16-24-75-41(7)60-39(5)49-29-51-47(15-3)38(4)48(68-51)30-52-61(43(9)87-27-17-14-2)40(6)50(69-52)31-53-65(10,11)66(12,64(71-53)62(42(75)8)63(60)70-49)23-22-54(76)67-45-20-18-44(19-21-45)28-46(74(36-58(83)84)37-59(85)86)32-72(33-55(77)78)25-26-73(34-56(79)80)35-57(81)82/h18-21,29-31,43,46,68-69H,13-17,22-28,32-37H2,1-12H3,(H,67,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)/p+1/b48-30-,51-29-,53-31-/t43?,46?,66-/m1/s1
• InChIKey: IOOXFNXJGKQGDN-GWVQQLPKSA-O
• XLogP: 9.59
• TPSA: 298.09 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 31
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1201.50
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[bis(carboxymethyl)amino]-3-[4-[3-[(23S)-17-(1-butoxyethyl)-4-butyl-12-ethyl-3,5,13,18,22,22,23,27-octamethyl-4,24,25,26-tetraza-8-azoniahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2,5,7,9(27),10,12,14,16,18,20-undecaen-23-yl]propanoylamino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?

The IUPAC name of 2-[[2-[bis(carboxymethyl)amino]-3-[4-[3-[(23S)-17-(1-butoxyethyl)-4-butyl-12-ethyl-3,5,13,18,22,22,23,27-octamethyl-4,24,25,26-tetraza-8-azoniahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2,5,7,9(27),10,12,14,16,18,20-undecaen-23-yl]propanoylamino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid (CID 123213348) is 2-[[2-[bis(carboxymethyl)amino]-3-[4-[3-[(23S)-17-(1-butoxyethyl)-4-butyl-12-ethyl-3,5,13,18,22,22,23,27-octamethyl-4,24,25,26-tetraza-8-azoniahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2,5,7,9(27),10,12,14,16,18,20-undecaen-23-yl]propanoylamino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[bis(carboxymethyl)amino]-3-[4-[3-[(23S)-17-(1-butoxyethyl)-4-butyl-12-ethyl-3,5,13,18,22,22,23,27-octamethyl-4,24,25,26-tetraza-8-azoniahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2,5,7,9(27),10,12,14,16,18,20-undecaen-23-yl]propanoylamino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[bis(carboxymethyl)amino]-3-[4-[3-[(23S)-17-(1-butoxyethyl)-4-butyl-12-ethyl-3,5,13,18,22,22,23,27-octamethyl-4,24,25,26-tetraza-8-azoniahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2,5,7,9(27),10,12,14,16,18,20-undecaen-23-yl]propanoylamino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid is CCCCOC(C)c1c(C)c2cc3nc(c4c5[nH+]c(cc6[nH]c(cc1[nH]2)c(C)c6CC)c(C)c-5c(C)n(CCCC)c4C)[C@@](C)(CCC(=O)Nc1ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1)C3(C)C.

What is the InChIKey of 2-[[2-[bis(carboxymethyl)amino]-3-[4-[3-[(23S)-17-(1-butoxyethyl)-4-butyl-12-ethyl-3,5,13,18,22,22,23,27-octamethyl-4,24,25,26-tetraza-8-azoniahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2,5,7,9(27),10,12,14,16,18,20-undecaen-23-yl]propanoylamino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?

The InChIKey is IOOXFNXJGKQGDN-GWVQQLPKSA-O. The full InChI is InChI=1S/C66H89N9O12/c1-13-16-24-75-41(7)60-39(5)49-29-51-47(15-3)38(4)48(68-51)30-52-61(43(9)87-27-17-14-2)40(6)50(69-52)31-53-65(10,11)66(12,64(71-53)62(42(75)8)63(60)70-49)23-22-54(76)67-45-20-18-44(19-21-45)28-46(74(36-58(83)84)37-59(85)86)32-72(33-55(77)78)25-26-73(34-56(79)80)35-57(81)82/h18-21,29-31,43,46,68-69H,13-17,22-28,32-37H2,1-12H3,(H,67,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)/p+1/b48-30-,51-29-,53-31-/t43?,46?,66-/m1/s1.

What are the key properties of 2-[[2-[bis(carboxymethyl)amino]-3-[4-[3-[(23S)-17-(1-butoxyethyl)-4-butyl-12-ethyl-3,5,13,18,22,22,23,27-octamethyl-4,24,25,26-tetraza-8-azoniahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2,5,7,9(27),10,12,14,16,18,20-undecaen-23-yl]propanoylamino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?

2-[[2-[bis(carboxymethyl)amino]-3-[4-[3-[(23S)-17-(1-butoxyethyl)-4-butyl-12-ethyl-3,5,13,18,22,22,23,27-octamethyl-4,24,25,26-tetraza-8-azoniahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2,5,7,9(27),10,12,14,16,18,20-undecaen-23-yl]propanoylamino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid has a molecular weight of 1201.50 g/mol, XLogP of 9.59, 31 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[bis(carboxymethyl)amino]-3-[4-[3-[(23S)-17-(1-butoxyethyl)-4-butyl-12-ethyl-3,5,13,18,22,22,23,27-octamethyl-4,24,25,26-tetraza-8-azoniahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2,5,7,9(27),10,12,14,16,18,20-undecaen-23-yl]propanoylamino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 123213348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).