6-[[(2E,4E,6E)-10,11,35-trimethyl-14,22-dioxo-32-sulfo-8,35-bis(3-sulfopropyl)-8,9,15,21-tetraza-28-azoniatetracyclo[26.7.0.07,11.029,34]pentatriaconta-1(28),2,4,6,9,29(34),30,32-octaene-20-carbonyl]amino]hexanoic acid

C46H69N6O14S3+ — CID 24815102

About 6-[[(2E,4E,6E)-10,11,35-trimethyl-14,22-dioxo-32-sulfo-8,35-bis(3-sulfopropyl)-8,9,15,21-tetraza-28-azoniatetracyclo[26.7.0.07,11.029,34]pentatriaconta-1(28),2,4,6,9,29(34),30,32-octaene-20-carbonyl]amino]hexanoic acid

6-[[(2E,4E,6E)-10,11,35-trimethyl-14,22-dioxo-32-sulfo-8,35-bis(3-sulfopropyl)-8,9,15,21-tetraza-28-azoniatetracyclo[26.7.0.07,11.029,34]pentatriaconta-1(28),2,4,6,9,29(34),30,32-octaene-20-carbonyl]amino]hexanoic acid (PubChem CID 24815102) has the molecular formula C46H69N6O14S3+ and a molecular weight of 1026.29 g/mol. Its IUPAC name is 6-[[(2E,4E,6E)-10,11,35-trimethyl-14,22-dioxo-32-sulfo-8,35-bis(3-sulfopropyl)-8,9,15,21-tetraza-28-azoniatetracyclo[26.7.0.07,11.029,34]pentatriaconta-1(28),2,4,6,9,29(34),30,32-octaene-20-carbonyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[[(2E,4E,6E)-10,11,35-trimethyl-14,22-dioxo-32-sulfo-8,35-bis(3-sulfopropyl)-8,9,15,21-tetraza-28-azoniatetracyclo[26.7.0.07,11.029,34]pentatriaconta-1(28),2,4,6,9,29(34),30,32-octaene-20-carbonyl]amino]hexanoic acid
• PubChem CID: 24815102
• Molecular Formula: C46H69N6O14S3+
• Molecular Weight: 1026.29 g/mol
• Exact Mass: 1025.40
• IUPAC Name: 6-[[(2E,4E,6E)-10,11,35-trimethyl-14,22-dioxo-32-sulfo-8,35-bis(3-sulfopropyl)-8,9,15,21-tetraza-28-azoniatetracyclo[26.7.0.07,11.029,34]pentatriaconta-1(28),2,4,6,9,29(34),30,32-octaene-20-carbonyl]amino]hexanoic acid
• SMILES: CC1=NN(CCCS(=O)(=O)O)/C2=C/C=C\C=C/C3=[N+](CCCCCC(=O)NC(C(=O)NCCCCCC(=O)O)CCCCNC(=O)CCC12C)c1ccc(S(=O)(=O)O)cc1C3(C)CCCS(=O)(=O)O
• InChI: InChI=1S/C46H68N6O14S3/c1-34-45(2)26-24-41(53)47-27-13-11-17-37(44(57)48-28-12-5-10-21-43(55)56)49-42(54)20-9-6-14-29-51-38-23-22-35(69(64,65)66)33-36(38)46(3,25-15-31-67(58,59)60)39(51)18-7-4-8-19-40(45)52(50-34)30-16-32-68(61,62)63/h4,7-8,18-19,22-23,33,37H,5-6,9-17,20-21,24-32H2,1-3H3,(H6-,47,48,49,53,54,55,56,57,58,59,60,61,62,63,64,65,66)/p+1
• InChIKey: ACFBRRVALYTZTK-UHFFFAOYSA-O
• XLogP: 4.82
• TPSA: 306.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1026.29
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[(2E,4E,6E)-10,11,35-trimethyl-14,22-dioxo-32-sulfo-8,35-bis(3-sulfopropyl)-8,9,15,21-tetraza-28-azoniatetracyclo[26.7.0.07,11.029,34]pentatriaconta-1(28),2,4,6,9,29(34),30,32-octaene-20-carbonyl]amino]hexanoic acid?

The IUPAC name of 6-[[(2E,4E,6E)-10,11,35-trimethyl-14,22-dioxo-32-sulfo-8,35-bis(3-sulfopropyl)-8,9,15,21-tetraza-28-azoniatetracyclo[26.7.0.07,11.029,34]pentatriaconta-1(28),2,4,6,9,29(34),30,32-octaene-20-carbonyl]amino]hexanoic acid (CID 24815102) is 6-[[(2E,4E,6E)-10,11,35-trimethyl-14,22-dioxo-32-sulfo-8,35-bis(3-sulfopropyl)-8,9,15,21-tetraza-28-azoniatetracyclo[26.7.0.07,11.029,34]pentatriaconta-1(28),2,4,6,9,29(34),30,32-octaene-20-carbonyl]amino]hexanoic acid.

What is the SMILES notation for 6-[[(2E,4E,6E)-10,11,35-trimethyl-14,22-dioxo-32-sulfo-8,35-bis(3-sulfopropyl)-8,9,15,21-tetraza-28-azoniatetracyclo[26.7.0.07,11.029,34]pentatriaconta-1(28),2,4,6,9,29(34),30,32-octaene-20-carbonyl]amino]hexanoic acid?

The canonical SMILES for 6-[[(2E,4E,6E)-10,11,35-trimethyl-14,22-dioxo-32-sulfo-8,35-bis(3-sulfopropyl)-8,9,15,21-tetraza-28-azoniatetracyclo[26.7.0.07,11.029,34]pentatriaconta-1(28),2,4,6,9,29(34),30,32-octaene-20-carbonyl]amino]hexanoic acid is CC1=NN(CCCS(=O)(=O)O)/C2=C/C=C\C=C/C3=[N+](CCCCCC(=O)NC(C(=O)NCCCCCC(=O)O)CCCCNC(=O)CCC12C)c1ccc(S(=O)(=O)O)cc1C3(C)CCCS(=O)(=O)O.

What is the InChIKey of 6-[[(2E,4E,6E)-10,11,35-trimethyl-14,22-dioxo-32-sulfo-8,35-bis(3-sulfopropyl)-8,9,15,21-tetraza-28-azoniatetracyclo[26.7.0.07,11.029,34]pentatriaconta-1(28),2,4,6,9,29(34),30,32-octaene-20-carbonyl]amino]hexanoic acid?

The InChIKey is ACFBRRVALYTZTK-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H68N6O14S3/c1-34-45(2)26-24-41(53)47-27-13-11-17-37(44(57)48-28-12-5-10-21-43(55)56)49-42(54)20-9-6-14-29-51-38-23-22-35(69(64,65)66)33-36(38)46(3,25-15-31-67(58,59)60)39(51)18-7-4-8-19-40(45)52(50-34)30-16-32-68(61,62)63/h4,7-8,18-19,22-23,33,37H,5-6,9-17,20-21,24-32H2,1-3H3,(H6-,47,48,49,53,54,55,56,57,58,59,60,61,62,63,64,65,66)/p+1.

What are the key properties of 6-[[(2E,4E,6E)-10,11,35-trimethyl-14,22-dioxo-32-sulfo-8,35-bis(3-sulfopropyl)-8,9,15,21-tetraza-28-azoniatetracyclo[26.7.0.07,11.029,34]pentatriaconta-1(28),2,4,6,9,29(34),30,32-octaene-20-carbonyl]amino]hexanoic acid?

6-[[(2E,4E,6E)-10,11,35-trimethyl-14,22-dioxo-32-sulfo-8,35-bis(3-sulfopropyl)-8,9,15,21-tetraza-28-azoniatetracyclo[26.7.0.07,11.029,34]pentatriaconta-1(28),2,4,6,9,29(34),30,32-octaene-20-carbonyl]amino]hexanoic acid has a molecular weight of 1026.29 g/mol, XLogP of 4.82, 16 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(2E,4E,6E)-10,11,35-trimethyl-14,22-dioxo-32-sulfo-8,35-bis(3-sulfopropyl)-8,9,15,21-tetraza-28-azoniatetracyclo[26.7.0.07,11.029,34]pentatriaconta-1(28),2,4,6,9,29(34),30,32-octaene-20-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 24815102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).