CID 157213885

C79H83BrN16Na2O16S2 — CID 157213885

IUPAC—

SMILESC.CC(N)c1ccccc1.Cc1noc(C)c1-c1cc(Br)c(N)c([N+](=O)[O-])c1.Cc1noc(C)c1-c1cc(N)c2[nH]c(=O)n(C(C)c3ccccc3)c2c1.Cc1noc(C)c1-c1cc(NC(C)c2ccccc2)c(N)c([N+](=O)[O-])c1.Cc1noc(C)c1-c1cc([N+](=O)[O-])c2[nH]c(=O)n(C(C)c3ccccc3)c2c1.O=S(=O)=S(=O)=O.[Na][Na]

InChIInChI=1S/C20H18N4O4.C20H20N4O2.C19H20N4O3.C11H10BrN3O3.C8H11N.CH4.2Na.O4S2/c1-11-18(13(3)28-22-11)15-9-16-19(17(10-15)24(26)27)21-20(25)23(16)12(2)14-7-5-4-6-8-14;1-11-18(13(3)26-23-11)15-9-16(21)19-17(10-15)24(20(25)22-19)12(2)14-7-5-4-6-8-14;1-11(14-7-5-4-6-8-14)21-16-9-15(10-17(19(16)20)23(24)25)18-12(2)22-26-13(18)3;1-5-10(6(2)18-14-5)7-3-8(12)11(13)9(4-7)15(16)17;1-7(9)8-5-3-2-4-6-8;;;;1-5(2)6(3)4/h4-10,12H,1-3H3,(H,21,25);4-10,12H,21H2,1-3H3,(H,22,25);4-11,21H,20H2,1-3H3;3-4H,13H2,1-2H3;2-7H,9H2,1H3;1H4;;;

InChIKeyASESVUGAANWWDE-UHFFFAOYSA-N

MW1702.65 g/mol

LogP15.99

Rot. Bonds15

About CID 157213885

CID 157213885 (PubChem CID 157213885) has the molecular formula C79H83BrN16Na2O16S2 and a molecular weight of 1702.65 g/mol.

Molecular Properties

Compound Name	CID 157213885
PubChem CID	157213885
Molecular Formula	C79H83BrN16Na2O16S2
Molecular Weight	1702.65 g/mol
Exact Mass	1700.46
IUPAC Name	—
SMILES	C.CC(N)c1ccccc1.Cc1noc(C)c1-c1cc(Br)c(N)c([N+](=O)[O-])c1.Cc1noc(C)c1-c1cc(N)c2[nH]c(=O)n(C(C)c3ccccc3)c2c1.Cc1noc(C)c1-c1cc(NC(C)c2ccccc2)c(N)c([N+](=O)[O-])c1.Cc1noc(C)c1-c1cc([N+](=O)[O-])c2[nH]c(=O)n(C(C)c3ccccc3)c2c1.O=S(=O)=S(=O)=O.[Na][Na]
InChI	InChI=1S/C20H18N4O4.C20H20N4O2.C19H20N4O3.C11H10BrN3O3.C8H11N.CH4.2Na.O4S2/c1-11-18(13(3)28-22-11)15-9-16-19(17(10-15)24(26)27)21-20(25)23(16)12(2)14-7-5-4-6-8-14;1-11-18(13(3)26-23-11)15-9-16(21)19-17(10-15)24(20(25)22-19)12(2)14-7-5-4-6-8-14;1-11(14-7-5-4-6-8-14)21-16-9-15(10-17(19(16)20)23(24)25)18-12(2)22-26-13(18)3;1-5-10(6(2)18-14-5)7-3-8(12)11(13)9(4-7)15(16)17;1-7(9)8-5-3-2-4-6-8;;;;1-5(2)6(3)4/h4-10,12H,1-3H3,(H,21,25);4-10,12H,21H2,1-3H3,(H,22,25);4-11,21H,20H2,1-3H3;3-4H,13H2,1-2H3;2-7H,9H2,1H3;1H4;;;
InChIKey	ASESVUGAANWWDE-UHFFFAOYSA-N
XLogP	15.99
TPSA	493.51 Å²
H-Bond Donors	7
H-Bond Acceptors	27
Rotatable Bonds	15
Heavy Atoms	116
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1702.65
LogP ≤ 5	15.99
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 157213885?

The IUPAC name of CID 157213885 (CID 157213885) is not available.

What is the SMILES notation for CID 157213885?

The canonical SMILES for CID 157213885 is C.CC(N)c1ccccc1.Cc1noc(C)c1-c1cc(Br)c(N)c([N+](=O)[O-])c1.Cc1noc(C)c1-c1cc(N)c2[nH]c(=O)n(C(C)c3ccccc3)c2c1.Cc1noc(C)c1-c1cc(NC(C)c2ccccc2)c(N)c([N+](=O)[O-])c1.Cc1noc(C)c1-c1cc([N+](=O)[O-])c2[nH]c(=O)n(C(C)c3ccccc3)c2c1.O=S(=O)=S(=O)=O.[Na][Na].

What is the InChIKey of CID 157213885?

The InChIKey is ASESVUGAANWWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4.C20H20N4O2.C19H20N4O3.C11H10BrN3O3.C8H11N.CH4.2Na.O4S2/c1-11-18(13(3)28-22-11)15-9-16-19(17(10-15)24(26)27)21-20(25)23(16)12(2)14-7-5-4-6-8-14;1-11-18(13(3)26-23-11)15-9-16(21)19-17(10-15)24(20(25)22-19)12(2)14-7-5-4-6-8-14;1-11(14-7-5-4-6-8-14)21-16-9-15(10-17(19(16)20)23(24)25)18-12(2)22-26-13(18)3;1-5-10(6(2)18-14-5)7-3-8(12)11(13)9(4-7)15(16)17;1-7(9)8-5-3-2-4-6-8;;;;1-5(2)6(3)4/h4-10,12H,1-3H3,(H,21,25);4-10,12H,21H2,1-3H3,(H,22,25);4-11,21H,20H2,1-3H3;3-4H,13H2,1-2H3;2-7H,9H2,1H3;1H4;;;.

What are the key properties of CID 157213885?

CID 157213885 has a molecular weight of 1702.65 g/mol, XLogP of 15.99, 15 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157213885 is sourced from PubChem (CID 157213885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).