5-carboxypentyl-[7-[(2,4-disulfophenyl)methyl]-3,3-dimethyl-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaen-14-ylidene]azanium

C38H46N3O8S2+ — CID 138507876

IUPAC5-carboxypentyl-[7-[(2,4-disulfophenyl)methyl]-3,3-dimethyl-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaen-14-ylidene]azanium
SMILESCC1(C)c2cc3c(cc2/C(=[NH+]\CCCCCC(=O)O)c2cc4c5c(c21)CCCN5CCC4)CCCN3Cc1ccc(S(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C38H45N3O8S2/c1-38(2)31-22-32-24(9-6-18-41(32)23-26-13-14-27(50(44,45)46)21-33(26)51(47,48)49)19-29(31)36(39-15-5-3-4-12-34(42)43)30-20-25-10-7-16-40-17-8-11-28(35(30)38)37(25)40/h13-14,19-22H,3-12,15-18,23H2,1-2H3,(H,42,43)(H,44,45,46)(H,47,48,49)/p+1/b39-36+
InChIKeyGLLNHXFVBRXLHS-WQBMDMGNSA-O
MW736.93 g/mol
LogP4.03
Rot. Bonds10

About 5-carboxypentyl-[7-[(2,4-disulfophenyl)methyl]-3,3-dimethyl-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaen-14-ylidene]azanium

5-carboxypentyl-[7-[(2,4-disulfophenyl)methyl]-3,3-dimethyl-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaen-14-ylidene]azanium (PubChem CID 138507876) has the molecular formula C38H46N3O8S2+ and a molecular weight of 736.93 g/mol. Its IUPAC name is 5-carboxypentyl-[7-[(2,4-disulfophenyl)methyl]-3,3-dimethyl-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaen-14-ylidene]azanium.

Molecular Properties

Compound Name5-carboxypentyl-[7-[(2,4-disulfophenyl)methyl]-3,3-dimethyl-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaen-14-ylidene]azanium
PubChem CID138507876
Molecular FormulaC38H46N3O8S2+
Molecular Weight736.93 g/mol
Exact Mass736.27
IUPAC Name5-carboxypentyl-[7-[(2,4-disulfophenyl)methyl]-3,3-dimethyl-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaen-14-ylidene]azanium
SMILESCC1(C)c2cc3c(cc2/C(=[NH+]\CCCCCC(=O)O)c2cc4c5c(c21)CCCN5CCC4)CCCN3Cc1ccc(S(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C38H45N3O8S2/c1-38(2)31-22-32-24(9-6-18-41(32)23-26-13-14-27(50(44,45)46)21-33(26)51(47,48)49)19-29(31)36(39-15-5-3-4-12-34(42)43)30-20-25-10-7-16-40-17-8-11-28(35(30)38)37(25)40/h13-14,19-22H,3-12,15-18,23H2,1-2H3,(H,42,43)(H,44,45,46)(H,47,48,49)/p+1/b39-36+
InChIKeyGLLNHXFVBRXLHS-WQBMDMGNSA-O
XLogP4.03
TPSA166.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500736.93
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-carboxypentyl-[7-[(2,4-disulfophenyl)methyl]-3,3-dimethyl-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaen-14-ylidene]azanium?
The IUPAC name of 5-carboxypentyl-[7-[(2,4-disulfophenyl)methyl]-3,3-dimethyl-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaen-14-ylidene]azanium (CID 138507876) is 5-carboxypentyl-[7-[(2,4-disulfophenyl)methyl]-3,3-dimethyl-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaen-14-ylidene]azanium.
What is the SMILES notation for 5-carboxypentyl-[7-[(2,4-disulfophenyl)methyl]-3,3-dimethyl-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaen-14-ylidene]azanium?
The canonical SMILES for 5-carboxypentyl-[7-[(2,4-disulfophenyl)methyl]-3,3-dimethyl-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaen-14-ylidene]azanium is CC1(C)c2cc3c(cc2/C(=[NH+]\CCCCCC(=O)O)c2cc4c5c(c21)CCCN5CCC4)CCCN3Cc1ccc(S(=O)(=O)O)cc1S(=O)(=O)O.
What is the InChIKey of 5-carboxypentyl-[7-[(2,4-disulfophenyl)methyl]-3,3-dimethyl-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaen-14-ylidene]azanium?
The InChIKey is GLLNHXFVBRXLHS-WQBMDMGNSA-O. The full InChI is InChI=1S/C38H45N3O8S2/c1-38(2)31-22-32-24(9-6-18-41(32)23-26-13-14-27(50(44,45)46)21-33(26)51(47,48)49)19-29(31)36(39-15-5-3-4-12-34(42)43)30-20-25-10-7-16-40-17-8-11-28(35(30)38)37(25)40/h13-14,19-22H,3-12,15-18,23H2,1-2H3,(H,42,43)(H,44,45,46)(H,47,48,49)/p+1/b39-36+.
What are the key properties of 5-carboxypentyl-[7-[(2,4-disulfophenyl)methyl]-3,3-dimethyl-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaen-14-ylidene]azanium?
5-carboxypentyl-[7-[(2,4-disulfophenyl)methyl]-3,3-dimethyl-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaen-14-ylidene]azanium has a molecular weight of 736.93 g/mol, XLogP of 4.03, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carboxypentyl-[7-[(2,4-disulfophenyl)methyl]-3,3-dimethyl-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaen-14-ylidene]azanium is sourced from PubChem (CID 138507876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).