potassium 2-[18-(carboxylatomethyl)-8-methyl-22-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate

C48H51KN4O8 — CID 23400621

IUPACpotassium 2-[18-(carboxylatomethyl)-8-methyl-22-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate
SMILESCc1ccc2c(c1)OCCOc1cc(C3=c4cc5c6c(c4Oc4c3cc3c7c4CCCN7CCC3)CCC[N+]=6CCC5)ccc1N(CC(=O)[O-])CCOCCN2CC(=O)[O-].[K+]
InChIInChI=1S/C48H52N4O8.K/c1-30-10-12-38-40(24-30)58-22-23-59-41-27-31(11-13-39(41)52(29-43(55)56)19-21-57-20-18-51(38)28-42(53)54)44-36-25-32-6-2-14-49-16-4-8-34(45(32)49)47(36)60-48-35-9-5-17-50-15-3-7-33(46(35)50)26-37(44)48;/h10-13,24-27H,2-9,14-23,28-29H2,1H3,(H-,53,54,55,56);/q;+1/p-1
InChIKeyHXIGYOZRRZHRCN-UHFFFAOYSA-M
MW851.05 g/mol
LogP-0.97
Rot. Bonds5

About potassium 2-[18-(carboxylatomethyl)-8-methyl-22-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate

potassium 2-[18-(carboxylatomethyl)-8-methyl-22-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate (PubChem CID 23400621) has the molecular formula C48H51KN4O8 and a molecular weight of 851.05 g/mol. Its IUPAC name is potassium 2-[18-(carboxylatomethyl)-8-methyl-22-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate.

Molecular Properties

Compound Namepotassium 2-[18-(carboxylatomethyl)-8-methyl-22-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate
PubChem CID23400621
Molecular FormulaC48H51KN4O8
Molecular Weight851.05 g/mol
Exact Mass850.33
IUPAC Namepotassium 2-[18-(carboxylatomethyl)-8-methyl-22-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate
SMILESCc1ccc2c(c1)OCCOc1cc(C3=c4cc5c6c(c4Oc4c3cc3c7c4CCCN7CCC3)CCC[N+]=6CCC5)ccc1N(CC(=O)[O-])CCOCCN2CC(=O)[O-].[K+]
InChIInChI=1S/C48H52N4O8.K/c1-30-10-12-38-40(24-30)58-22-23-59-41-27-31(11-13-39(41)52(29-43(55)56)19-21-57-20-18-51(38)28-42(53)54)44-36-25-32-6-2-14-49-16-4-8-34(45(32)49)47(36)60-48-35-9-5-17-50-15-3-7-33(46(35)50)26-37(44)48;/h10-13,24-27H,2-9,14-23,28-29H2,1H3,(H-,53,54,55,56);/q;+1/p-1
InChIKeyHXIGYOZRRZHRCN-UHFFFAOYSA-M
XLogP-0.97
TPSA129.91 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.05
LogP ≤ 5-0.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze potassium 2-[18-(carboxylatomethyl)-8-methyl-22-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methyl-2-[4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenyl]aniline;2,2,2-trifluoroacetate
CID 162307931
4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid chloride
CID 162309392
methyl 4-methyl-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate
CID 129129728
[4-[4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenyl]phenyl]methanamine
CID 53467595
methanesulfonate;methanesulfonyl chloride;16-phenyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene
CID 161044350
2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)-4-propan-2-ylbenzoic acid
CID 153385246
2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate;perchloric acid
CID 170845438
2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)-4-(2-sulfanylethylcarbamoyl)benzoate
CID 177408218
4-bromo-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid
CID 126753070
3-chlorosulfonyl-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonic acid
CID 12065190
[4-acetyl-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenyl] acetate
CID 143912611
1-[4-methylperoxy-3-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenyl]propan-1-one
CID 89097737

Frequently Asked Questions

What is the IUPAC name of potassium 2-[18-(carboxylatomethyl)-8-methyl-22-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate?
The IUPAC name of potassium 2-[18-(carboxylatomethyl)-8-methyl-22-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate (CID 23400621) is potassium 2-[18-(carboxylatomethyl)-8-methyl-22-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate.
What is the SMILES notation for potassium 2-[18-(carboxylatomethyl)-8-methyl-22-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate?
The canonical SMILES for potassium 2-[18-(carboxylatomethyl)-8-methyl-22-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate is Cc1ccc2c(c1)OCCOc1cc(C3=c4cc5c6c(c4Oc4c3cc3c7c4CCCN7CCC3)CCC[N+]=6CCC5)ccc1N(CC(=O)[O-])CCOCCN2CC(=O)[O-].[K+].
What is the InChIKey of potassium 2-[18-(carboxylatomethyl)-8-methyl-22-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate?
The InChIKey is HXIGYOZRRZHRCN-UHFFFAOYSA-M. The full InChI is InChI=1S/C48H52N4O8.K/c1-30-10-12-38-40(24-30)58-22-23-59-41-27-31(11-13-39(41)52(29-43(55)56)19-21-57-20-18-51(38)28-42(53)54)44-36-25-32-6-2-14-49-16-4-8-34(45(32)49)47(36)60-48-35-9-5-17-50-15-3-7-33(46(35)50)26-37(44)48;/h10-13,24-27H,2-9,14-23,28-29H2,1H3,(H-,53,54,55,56);/q;+1/p-1.
What are the key properties of potassium 2-[18-(carboxylatomethyl)-8-methyl-22-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate?
potassium 2-[18-(carboxylatomethyl)-8-methyl-22-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate has a molecular weight of 851.05 g/mol, XLogP of -0.97, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-[18-(carboxylatomethyl)-8-methyl-22-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-12-yl]acetate is sourced from PubChem (CID 23400621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).