tetrakis(diaminomethylideneazanium);25,26,27,28-tetrahydroxy-2,8,14,20-tetrathiapentacyclo[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

C28H36N12O16S8 — CID 139147016

IUPACtetrakis(diaminomethylideneazanium);25,26,27,28-tetrahydroxy-2,8,14,20-tetrathiapentacyclo[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)Sc1cc(S(=O)(=O)[O-])cc(c1O)Sc1cc(S(=O)(=O)[O-])cc(c1O)Sc1cc(S(=O)(=O)[O-])cc(c1O)S2
InChIInChI=1S/C24H16O16S8.4CH5N3/c25-21-13-1-9(45(29,30)31)2-14(21)42-17-5-11(47(35,36)37)6-18(23(17)27)44-20-8-12(48(38,39)40)7-19(24(20)28)43-16-4-10(46(32,33)34)3-15(41-13)22(16)26;4*2-1(3)4/h1-8,25-28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40);4*(H5,2,3,4)
InChIKeyUUDFXNJZZWOQEY-UHFFFAOYSA-N
MW1053.20 g/mol
LogP-8.88
Rot. Bonds4

About tetrakis(diaminomethylideneazanium);25,26,27,28-tetrahydroxy-2,8,14,20-tetrathiapentacyclo[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-tetrahydroxy-2,8,14,20-tetrathiapentacyclo[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 139147016) has the molecular formula C28H36N12O16S8 and a molecular weight of 1053.20 g/mol. Its IUPAC name is tetrakis(diaminomethylideneazanium);25,26,27,28-tetrahydroxy-2,8,14,20-tetrathiapentacyclo[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-tetrahydroxy-2,8,14,20-tetrathiapentacyclo[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 CID139147016
Molecular FormulaC28H36N12O16S8
Molecular Weight1053.20 g/mol
Exact Mass1052.01
IUPAC Nametetrakis(diaminomethylideneazanium);25,26,27,28-tetrahydroxy-2,8,14,20-tetrathiapentacyclo[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)Sc1cc(S(=O)(=O)[O-])cc(c1O)Sc1cc(S(=O)(=O)[O-])cc(c1O)Sc1cc(S(=O)(=O)[O-])cc(c1O)S2
InChIInChI=1S/C24H16O16S8.4CH5N3/c25-21-13-1-9(45(29,30)31)2-14(21)42-17-5-11(47(35,36)37)6-18(23(17)27)44-20-8-12(48(38,39)40)7-19(24(20)28)43-16-4-10(46(32,33)34)3-15(41-13)22(16)26;4*2-1(3)4/h1-8,25-28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40);4*(H5,2,3,4)
InChIKeyUUDFXNJZZWOQEY-UHFFFAOYSA-N
XLogP-8.88
TPSA620.24 Ų
H-Bond Donors16
H-Bond Acceptors20
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001053.20
LogP ≤ 5-8.88
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1020

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'}

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Frequently Asked Questions

What is the IUPAC name of tetrakis(diaminomethylideneazanium);25,26,27,28-tetrahydroxy-2,8,14,20-tetrathiapentacyclo[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-tetrahydroxy-2,8,14,20-tetrathiapentacyclo[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 139147016) is tetrakis(diaminomethylideneazanium);25,26,27,28-tetrahydroxy-2,8,14,20-tetrathiapentacyclo[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-tetrahydroxy-2,8,14,20-tetrathiapentacyclo[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-tetrahydroxy-2,8,14,20-tetrathiapentacyclo[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)Sc1cc(S(=O)(=O)[O-])cc(c1O)Sc1cc(S(=O)(=O)[O-])cc(c1O)Sc1cc(S(=O)(=O)[O-])cc(c1O)S2.
What is the InChIKey of tetrakis(diaminomethylideneazanium);25,26,27,28-tetrahydroxy-2,8,14,20-tetrathiapentacyclo[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 UUDFXNJZZWOQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16O16S8.4CH5N3/c25-21-13-1-9(45(29,30)31)2-14(21)42-17-5-11(47(35,36)37)6-18(23(17)27)44-20-8-12(48(38,39)40)7-19(24(20)28)43-16-4-10(46(32,33)34)3-15(41-13)22(16)26;4*2-1(3)4/h1-8,25-28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40);4*(H5,2,3,4).
What are the key properties of tetrakis(diaminomethylideneazanium);25,26,27,28-tetrahydroxy-2,8,14,20-tetrathiapentacyclo[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-tetrahydroxy-2,8,14,20-tetrathiapentacyclo[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 1053.20 g/mol, XLogP of -8.88, 4 rotatable bonds, 16 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(diaminomethylideneazanium);25,26,27,28-tetrahydroxy-2,8,14,20-tetrathiapentacyclo[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 139147016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).