2-[[2-[7-[6-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-8,8,20,20-tetramethyl-10,18-bis(sulfomethyl)-3-oxa-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,9,11,14,16,18,21(25)-nonaen-14-yl]-3,4,5,6-tetrafluorobenzoyl]-methylamino]ethanesulfonic acid

C53H58F4N9O13S3+ — CID 167313054

IUPAC2-[[2-[7-[6-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-8,8,20,20-tetramethyl-10,18-bis(sulfomethyl)-3-oxa-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,9,11,14,16,18,21(25)-nonaen-14-yl]-3,4,5,6-tetrafluorobenzoyl]-methylamino]ethanesulfonic acid
SMILESCN(CCS(=O)(=O)O)C(=O)c1c(F)c(F)c(F)c(F)c1C1=c2cc3c4c(c2Oc2cc5c(cc21)C(CS(=O)(=O)O)=CC(C)(C)N5CCCCCC(=O)NCCC(=O)Nc1ccc(CN=[N+]=[N-])nc1)CCC[N+]=4C(C)(C)C=C3CS(=O)(=O)O
InChIInChI=1S/C53H57F4N9O13S3/c1-52(2)23-29(27-81(73,74)75)34-20-36-39(22-38(34)65(52)16-8-6-7-11-40(67)59-15-14-41(68)62-32-13-12-31(60-25-32)26-61-63-58)79-50-33-10-9-17-66-49(33)35(30(24-53(66,3)4)28-82(76,77)78)21-37(50)42(36)43-44(46(55)48(57)47(56)45(43)54)51(69)64(5)18-19-80(70,71)72/h12-13,20-25H,6-11,14-19,26-28H2,1-5H3,(H4-,59,62,67,68,70,71,72,73,74,75,76,77,78)/p+1
InChIKeyQQMGYSQPYYTDEU-UHFFFAOYSA-O
MW1201.29 g/mol
LogP5.84
Rot. Bonds21

About 2-[[2-[7-[6-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-8,8,20,20-tetramethyl-10,18-bis(sulfomethyl)-3-oxa-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,9,11,14,16,18,21(25)-nonaen-14-yl]-3,4,5,6-tetrafluorobenzoyl]-methylamino]ethanesulfonic acid

2-[[2-[7-[6-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-8,8,20,20-tetramethyl-10,18-bis(sulfomethyl)-3-oxa-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,9,11,14,16,18,21(25)-nonaen-14-yl]-3,4,5,6-tetrafluorobenzoyl]-methylamino]ethanesulfonic acid (PubChem CID 167313054) has the molecular formula C53H58F4N9O13S3+ and a molecular weight of 1201.29 g/mol. Its IUPAC name is 2-[[2-[7-[6-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-8,8,20,20-tetramethyl-10,18-bis(sulfomethyl)-3-oxa-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,9,11,14,16,18,21(25)-nonaen-14-yl]-3,4,5,6-tetrafluorobenzoyl]-methylamino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[2-[7-[6-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-8,8,20,20-tetramethyl-10,18-bis(sulfomethyl)-3-oxa-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,9,11,14,16,18,21(25)-nonaen-14-yl]-3,4,5,6-tetrafluorobenzoyl]-methylamino]ethanesulfonic acid
PubChem CID167313054
Molecular FormulaC53H58F4N9O13S3+
Molecular Weight1201.29 g/mol
Exact Mass1200.32
IUPAC Name2-[[2-[7-[6-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-8,8,20,20-tetramethyl-10,18-bis(sulfomethyl)-3-oxa-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,9,11,14,16,18,21(25)-nonaen-14-yl]-3,4,5,6-tetrafluorobenzoyl]-methylamino]ethanesulfonic acid
SMILESCN(CCS(=O)(=O)O)C(=O)c1c(F)c(F)c(F)c(F)c1C1=c2cc3c4c(c2Oc2cc5c(cc21)C(CS(=O)(=O)O)=CC(C)(C)N5CCCCCC(=O)NCCC(=O)Nc1ccc(CN=[N+]=[N-])nc1)CCC[N+]=4C(C)(C)C=C3CS(=O)(=O)O
InChIInChI=1S/C53H57F4N9O13S3/c1-52(2)23-29(27-81(73,74)75)34-20-36-39(22-38(34)65(52)16-8-6-7-11-40(67)59-15-14-41(68)62-32-13-12-31(60-25-32)26-61-63-58)79-50-33-10-9-17-66-49(33)35(30(24-53(66,3)4)28-82(76,77)78)21-37(50)42(36)43-44(46(55)48(57)47(56)45(43)54)51(69)64(5)18-19-80(70,71)72/h12-13,20-25H,6-11,14-19,26-28H2,1-5H3,(H4-,59,62,67,68,70,71,72,73,74,75,76,77,78)/p+1
InChIKeyQQMGYSQPYYTDEU-UHFFFAOYSA-O
XLogP5.84
TPSA318.75 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001201.29
LogP ≤ 55.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 2-[[2-[7-[6-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-8,8,20,20-tetramethyl-10,18-bis(sulfomethyl)-3-oxa-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,9,11,14,16,18,21(25)-nonaen-14-yl]-3,4,5,6-tetrafluorobenzoyl]-methylamino]ethanesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[7-[6-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-8,8,20,20-tetramethyl-10,18-bis(sulfomethyl)-3-oxa-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,9,11,14,16,18,21(25)-nonaen-14-yl]-3,4,5,6-tetrafluorobenzoyl]-methylamino]ethanesulfonic acid?
The IUPAC name of 2-[[2-[7-[6-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-8,8,20,20-tetramethyl-10,18-bis(sulfomethyl)-3-oxa-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,9,11,14,16,18,21(25)-nonaen-14-yl]-3,4,5,6-tetrafluorobenzoyl]-methylamino]ethanesulfonic acid (CID 167313054) is 2-[[2-[7-[6-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-8,8,20,20-tetramethyl-10,18-bis(sulfomethyl)-3-oxa-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,9,11,14,16,18,21(25)-nonaen-14-yl]-3,4,5,6-tetrafluorobenzoyl]-methylamino]ethanesulfonic acid.
What is the SMILES notation for 2-[[2-[7-[6-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-8,8,20,20-tetramethyl-10,18-bis(sulfomethyl)-3-oxa-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,9,11,14,16,18,21(25)-nonaen-14-yl]-3,4,5,6-tetrafluorobenzoyl]-methylamino]ethanesulfonic acid?
The canonical SMILES for 2-[[2-[7-[6-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-8,8,20,20-tetramethyl-10,18-bis(sulfomethyl)-3-oxa-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,9,11,14,16,18,21(25)-nonaen-14-yl]-3,4,5,6-tetrafluorobenzoyl]-methylamino]ethanesulfonic acid is CN(CCS(=O)(=O)O)C(=O)c1c(F)c(F)c(F)c(F)c1C1=c2cc3c4c(c2Oc2cc5c(cc21)C(CS(=O)(=O)O)=CC(C)(C)N5CCCCCC(=O)NCCC(=O)Nc1ccc(CN=[N+]=[N-])nc1)CCC[N+]=4C(C)(C)C=C3CS(=O)(=O)O.
What is the InChIKey of 2-[[2-[7-[6-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-8,8,20,20-tetramethyl-10,18-bis(sulfomethyl)-3-oxa-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,9,11,14,16,18,21(25)-nonaen-14-yl]-3,4,5,6-tetrafluorobenzoyl]-methylamino]ethanesulfonic acid?
The InChIKey is QQMGYSQPYYTDEU-UHFFFAOYSA-O. The full InChI is InChI=1S/C53H57F4N9O13S3/c1-52(2)23-29(27-81(73,74)75)34-20-36-39(22-38(34)65(52)16-8-6-7-11-40(67)59-15-14-41(68)62-32-13-12-31(60-25-32)26-61-63-58)79-50-33-10-9-17-66-49(33)35(30(24-53(66,3)4)28-82(76,77)78)21-37(50)42(36)43-44(46(55)48(57)47(56)45(43)54)51(69)64(5)18-19-80(70,71)72/h12-13,20-25H,6-11,14-19,26-28H2,1-5H3,(H4-,59,62,67,68,70,71,72,73,74,75,76,77,78)/p+1.
What are the key properties of 2-[[2-[7-[6-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-8,8,20,20-tetramethyl-10,18-bis(sulfomethyl)-3-oxa-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,9,11,14,16,18,21(25)-nonaen-14-yl]-3,4,5,6-tetrafluorobenzoyl]-methylamino]ethanesulfonic acid?
2-[[2-[7-[6-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-8,8,20,20-tetramethyl-10,18-bis(sulfomethyl)-3-oxa-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,9,11,14,16,18,21(25)-nonaen-14-yl]-3,4,5,6-tetrafluorobenzoyl]-methylamino]ethanesulfonic acid has a molecular weight of 1201.29 g/mol, XLogP of 5.84, 21 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[7-[6-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-8,8,20,20-tetramethyl-10,18-bis(sulfomethyl)-3-oxa-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,9,11,14,16,18,21(25)-nonaen-14-yl]-3,4,5,6-tetrafluorobenzoyl]-methylamino]ethanesulfonic acid is sourced from PubChem (CID 167313054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).