tetrakis(diaminomethylideneazanium);25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonate

C32H44N12O16S4 — CID 139147015

IUPACtetrakis(diaminomethylideneazanium);25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonate
SMILESNC(N)=[NH2+].NC(N)=[NH2+].NC(N)=[NH2+].NC(N)=[NH2+].O=S(=O)([O-])c1cc2c(O)c(c1)Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1O)C2
InChIInChI=1S/C28H24O16S4.4CH5N3/c29-25-13-1-14-6-22(46(36,37)38)8-16(26(14)30)3-18-10-24(48(42,43)44)12-20(28(18)32)4-19-11-23(47(39,40)41)9-17(27(19)31)2-15(25)7-21(5-13)45(33,34)35;4*2-1(3)4/h5-12,29-32H,1-4H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44);4*(H5,2,3,4)
InChIKeyRUQIJSFTWYIMEO-UHFFFAOYSA-N
MW981.04 g/mol
LogP-11.12
Rot. Bonds4

About tetrakis(diaminomethylideneazanium);25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonate

tetrakis(diaminomethylideneazanium);25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonate (PubChem CID 139147015) has the molecular formula C32H44N12O16S4 and a molecular weight of 981.04 g/mol. Its IUPAC name is tetrakis(diaminomethylideneazanium);25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonate.

Molecular Properties

Compound Nametetrakis(diaminomethylideneazanium);25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonate
PubChem CID139147015
Molecular FormulaC32H44N12O16S4
Molecular Weight981.04 g/mol
Exact Mass980.19
IUPAC Nametetrakis(diaminomethylideneazanium);25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonate
SMILESNC(N)=[NH2+].NC(N)=[NH2+].NC(N)=[NH2+].NC(N)=[NH2+].O=S(=O)([O-])c1cc2c(O)c(c1)Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1O)C2
InChIInChI=1S/C28H24O16S4.4CH5N3/c29-25-13-1-14-6-22(46(36,37)38)8-16(26(14)30)3-18-10-24(48(42,43)44)12-20(28(18)32)4-19-11-23(47(39,40)41)9-17(27(19)31)2-15(25)7-21(5-13)45(33,34)35;4*2-1(3)4/h5-12,29-32H,1-4H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44);4*(H5,2,3,4)
InChIKeyRUQIJSFTWYIMEO-UHFFFAOYSA-N
XLogP-11.12
TPSA620.24 Ų
H-Bond Donors16
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.04
LogP ≤ 5-11.12
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze tetrakis(diaminomethylideneazanium);25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tetrakis(diaminomethylideneazanium);25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonate?
The IUPAC name of tetrakis(diaminomethylideneazanium);25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonate (CID 139147015) is tetrakis(diaminomethylideneazanium);25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonate.
What is the SMILES notation for tetrakis(diaminomethylideneazanium);25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonate?
The canonical SMILES for tetrakis(diaminomethylideneazanium);25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonate is NC(N)=[NH2+].NC(N)=[NH2+].NC(N)=[NH2+].NC(N)=[NH2+].O=S(=O)([O-])c1cc2c(O)c(c1)Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1O)C2.
What is the InChIKey of tetrakis(diaminomethylideneazanium);25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonate?
The InChIKey is RUQIJSFTWYIMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24O16S4.4CH5N3/c29-25-13-1-14-6-22(46(36,37)38)8-16(26(14)30)3-18-10-24(48(42,43)44)12-20(28(18)32)4-19-11-23(47(39,40)41)9-17(27(19)31)2-15(25)7-21(5-13)45(33,34)35;4*2-1(3)4/h5-12,29-32H,1-4H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44);4*(H5,2,3,4).
What are the key properties of tetrakis(diaminomethylideneazanium);25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonate?
tetrakis(diaminomethylideneazanium);25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonate has a molecular weight of 981.04 g/mol, XLogP of -11.12, 4 rotatable bonds, 16 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(diaminomethylideneazanium);25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonate is sourced from PubChem (CID 139147015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).