4,5-dibromo-N-[[(1S,2R,10R,11R,12R,13R,14R)-4,8-diamino-14-chloro-13-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-2,10-dihydroxy-3,5,9-triaza-7-azoniatetracyclo[9.3.0.01,5.06,10]tetradeca-3,7-dien-12-yl]methyl]-1H-pyrrole-2-carboxamide

C22H24Br4ClN10O4+ — CID 134864183

IUPAC4,5-dibromo-N-[[(1S,2R,10R,11R,12R,13R,14R)-4,8-diamino-14-chloro-13-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-2,10-dihydroxy-3,5,9-triaza-7-azoniatetracyclo[9.3.0.01,5.06,10]tetradeca-3,7-dien-12-yl]methyl]-1H-pyrrole-2-carboxamide
SMILESNC1=N[C@H](O)[C@]23[C@H](Cl)[C@@H](CNC(=O)c4cc(Br)c(Br)[nH]4)[C@H](CNC(=O)c4cc(Br)c(Br)[nH]4)[C@H]2[C@]2(O)NC(N)=[NH+]C2N13
InChIInChI=1S/C22H23Br4ClN10O4/c23-7-1-9(32-13(7)25)15(38)30-3-5-6(4-31-16(39)10-2-8(24)14(26)33-10)12(27)21-11(5)22(41)17(34-19(28)36-22)37(21)20(29)35-18(21)40/h1-2,5-6,11-12,17-18,32-33,40-41H,3-4H2,(H2,29,35)(H,30,38)(H,31,39)(H3,28,34,36)/p+1/t5-,6-,11+,12+,17?,18+,21+,22+/m0/s1
InChIKeyNDKURSLTVHZNHX-PRDOZXCWSA-O
MW847.57 g/mol
LogP-1.26
Rot. Bonds6

About 4,5-dibromo-N-[[(1S,2R,10R,11R,12R,13R,14R)-4,8-diamino-14-chloro-13-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-2,10-dihydroxy-3,5,9-triaza-7-azoniatetracyclo[9.3.0.01,5.06,10]tetradeca-3,7-dien-12-yl]methyl]-1H-pyrrole-2-carboxamide

4,5-dibromo-N-[[(1S,2R,10R,11R,12R,13R,14R)-4,8-diamino-14-chloro-13-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-2,10-dihydroxy-3,5,9-triaza-7-azoniatetracyclo[9.3.0.01,5.06,10]tetradeca-3,7-dien-12-yl]methyl]-1H-pyrrole-2-carboxamide (PubChem CID 134864183) has the molecular formula C22H24Br4ClN10O4+ and a molecular weight of 847.57 g/mol. Its IUPAC name is 4,5-dibromo-N-[[(1S,2R,10R,11R,12R,13R,14R)-4,8-diamino-14-chloro-13-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-2,10-dihydroxy-3,5,9-triaza-7-azoniatetracyclo[9.3.0.01,5.06,10]tetradeca-3,7-dien-12-yl]methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-N-[[(1S,2R,10R,11R,12R,13R,14R)-4,8-diamino-14-chloro-13-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-2,10-dihydroxy-3,5,9-triaza-7-azoniatetracyclo[9.3.0.01,5.06,10]tetradeca-3,7-dien-12-yl]methyl]-1H-pyrrole-2-carboxamide
PubChem CID134864183
Molecular FormulaC22H24Br4ClN10O4+
Molecular Weight847.57 g/mol
Exact Mass842.84
IUPAC Name4,5-dibromo-N-[[(1S,2R,10R,11R,12R,13R,14R)-4,8-diamino-14-chloro-13-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-2,10-dihydroxy-3,5,9-triaza-7-azoniatetracyclo[9.3.0.01,5.06,10]tetradeca-3,7-dien-12-yl]methyl]-1H-pyrrole-2-carboxamide
SMILESNC1=N[C@H](O)[C@]23[C@H](Cl)[C@@H](CNC(=O)c4cc(Br)c(Br)[nH]4)[C@H](CNC(=O)c4cc(Br)c(Br)[nH]4)[C@H]2[C@]2(O)NC(N)=[NH+]C2N13
InChIInChI=1S/C22H23Br4ClN10O4/c23-7-1-9(32-13(7)25)15(38)30-3-5-6(4-31-16(39)10-2-8(24)14(26)33-10)12(27)21-11(5)22(41)17(34-19(28)36-22)37(21)20(29)35-18(21)40/h1-2,5-6,11-12,17-18,32-33,40-41H,3-4H2,(H2,29,35)(H,30,38)(H,31,39)(H3,28,34,36)/p+1/t5-,6-,11+,12+,17?,18+,21+,22+/m0/s1
InChIKeyNDKURSLTVHZNHX-PRDOZXCWSA-O
XLogP-1.26
TPSA223.88 Ų
H-Bond Donors10
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.57
LogP ≤ 5-1.26
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4,5-dibromo-N-[[(1S,2R,10R,11R,12R,13R,14R)-4,8-diamino-14-chloro-13-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-2,10-dihydroxy-3,5,9-triaza-7-azoniatetracyclo[9.3.0.01,5.06,10]tetradeca-3,7-dien-12-yl]methyl]-1H-pyrrole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-[[(1S,2R,10R,11R,12R,13R,14R)-4,8-diamino-14-chloro-13-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-2,10-dihydroxy-3,5,9-triaza-7-azoniatetracyclo[9.3.0.01,5.06,10]tetradeca-3,7-dien-12-yl]methyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4,5-dibromo-N-[[(1S,2R,10R,11R,12R,13R,14R)-4,8-diamino-14-chloro-13-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-2,10-dihydroxy-3,5,9-triaza-7-azoniatetracyclo[9.3.0.01,5.06,10]tetradeca-3,7-dien-12-yl]methyl]-1H-pyrrole-2-carboxamide (CID 134864183) is 4,5-dibromo-N-[[(1S,2R,10R,11R,12R,13R,14R)-4,8-diamino-14-chloro-13-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-2,10-dihydroxy-3,5,9-triaza-7-azoniatetracyclo[9.3.0.01,5.06,10]tetradeca-3,7-dien-12-yl]methyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4,5-dibromo-N-[[(1S,2R,10R,11R,12R,13R,14R)-4,8-diamino-14-chloro-13-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-2,10-dihydroxy-3,5,9-triaza-7-azoniatetracyclo[9.3.0.01,5.06,10]tetradeca-3,7-dien-12-yl]methyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4,5-dibromo-N-[[(1S,2R,10R,11R,12R,13R,14R)-4,8-diamino-14-chloro-13-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-2,10-dihydroxy-3,5,9-triaza-7-azoniatetracyclo[9.3.0.01,5.06,10]tetradeca-3,7-dien-12-yl]methyl]-1H-pyrrole-2-carboxamide is NC1=N[C@H](O)[C@]23[C@H](Cl)[C@@H](CNC(=O)c4cc(Br)c(Br)[nH]4)[C@H](CNC(=O)c4cc(Br)c(Br)[nH]4)[C@H]2[C@]2(O)NC(N)=[NH+]C2N13.
What is the InChIKey of 4,5-dibromo-N-[[(1S,2R,10R,11R,12R,13R,14R)-4,8-diamino-14-chloro-13-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-2,10-dihydroxy-3,5,9-triaza-7-azoniatetracyclo[9.3.0.01,5.06,10]tetradeca-3,7-dien-12-yl]methyl]-1H-pyrrole-2-carboxamide?
The InChIKey is NDKURSLTVHZNHX-PRDOZXCWSA-O. The full InChI is InChI=1S/C22H23Br4ClN10O4/c23-7-1-9(32-13(7)25)15(38)30-3-5-6(4-31-16(39)10-2-8(24)14(26)33-10)12(27)21-11(5)22(41)17(34-19(28)36-22)37(21)20(29)35-18(21)40/h1-2,5-6,11-12,17-18,32-33,40-41H,3-4H2,(H2,29,35)(H,30,38)(H,31,39)(H3,28,34,36)/p+1/t5-,6-,11+,12+,17?,18+,21+,22+/m0/s1.
What are the key properties of 4,5-dibromo-N-[[(1S,2R,10R,11R,12R,13R,14R)-4,8-diamino-14-chloro-13-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-2,10-dihydroxy-3,5,9-triaza-7-azoniatetracyclo[9.3.0.01,5.06,10]tetradeca-3,7-dien-12-yl]methyl]-1H-pyrrole-2-carboxamide?
4,5-dibromo-N-[[(1S,2R,10R,11R,12R,13R,14R)-4,8-diamino-14-chloro-13-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-2,10-dihydroxy-3,5,9-triaza-7-azoniatetracyclo[9.3.0.01,5.06,10]tetradeca-3,7-dien-12-yl]methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 847.57 g/mol, XLogP of -1.26, 6 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-[[(1S,2R,10R,11R,12R,13R,14R)-4,8-diamino-14-chloro-13-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-2,10-dihydroxy-3,5,9-triaza-7-azoniatetracyclo[9.3.0.01,5.06,10]tetradeca-3,7-dien-12-yl]methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 134864183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).