CID 11332180

C49H55FeN17O7+2 — CID 11332180

IUPAC—

SMILESCN(C)CCCNC(=O)c1cc(NC(=O)c2nc(NC(=O)c3cc(NC(=O)[C]4[CH][CH][CH][CH]4)cn3C)cn2C)cn1C.Cn1cc(NC(=O)c2nccn2C)cc1C(=O)Nc1cn(C)c(C(=O)N[C]2[CH][CH][CH][CH]2)n1.[Fe+2]

InChIInChI=1S/C28H34N9O4.C21H21N8O3.Fe/c1-34(2)12-8-11-29-26(39)21-13-20(16-35(21)3)31-28(41)24-32-23(17-37(24)5)33-27(40)22-14-19(15-36(22)4)30-25(38)18-9-6-7-10-18;1-27-9-8-22-17(27)20(31)24-14-10-15(28(2)11-14)19(30)26-16-12-29(3)18(25-16)21(32)23-13-6-4-5-7-13;/h6-7,9-10,13-17H,8,11-12H2,1-5H3,(H,29,39)(H,30,38)(H,31,41)(H,33,40);4-12H,1-3H3,(H,23,32)(H,24,31)(H,26,30);/q;;+2

InChIKeyLMYMKUOXQJLBMC-UHFFFAOYSA-N

MW1049.94 g/mol

LogP2.71

Rot. Bonds17

About CID 11332180

CID 11332180 (PubChem CID 11332180) has the molecular formula C49H55FeN17O7+2 and a molecular weight of 1049.94 g/mol.

Molecular Properties

Compound Name	CID 11332180
PubChem CID	11332180
Molecular Formula	C49H55FeN17O7+2
Molecular Weight	1049.94 g/mol
Exact Mass	1049.38
IUPAC Name	—
SMILES	CN(C)CCCNC(=O)c1cc(NC(=O)c2nc(NC(=O)c3cc(NC(=O)[C]4[CH][CH][CH][CH]4)cn3C)cn2C)cn1C.Cn1cc(NC(=O)c2nccn2C)cc1C(=O)Nc1cn(C)c(C(=O)N[C]2[CH][CH][CH][CH]2)n1.[Fe+2]
InChI	InChI=1S/C28H34N9O4.C21H21N8O3.Fe/c1-34(2)12-8-11-29-26(39)21-13-20(16-35(21)3)31-28(41)24-32-23(17-37(24)5)33-27(40)22-14-19(15-36(22)4)30-25(38)18-9-6-7-10-18;1-27-9-8-22-17(27)20(31)24-14-10-15(28(2)11-14)19(30)26-16-12-29(3)18(25-16)21(32)23-13-6-4-5-7-13;/h6-7,9-10,13-17H,8,11-12H2,1-5H3,(H,29,39)(H,30,38)(H,31,41)(H,33,40);4-12H,1-3H3,(H,23,32)(H,24,31)(H,26,30);/q;;+2
InChIKey	LMYMKUOXQJLBMC-UHFFFAOYSA-N
XLogP	2.71
TPSA	275.19 Å²
H-Bond Donors	7
H-Bond Acceptors	17
Rotatable Bonds	17
Heavy Atoms	74
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1049.94
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 11332180?

The IUPAC name of CID 11332180 (CID 11332180) is not available.

What is the SMILES notation for CID 11332180?

The canonical SMILES for CID 11332180 is CN(C)CCCNC(=O)c1cc(NC(=O)c2nc(NC(=O)c3cc(NC(=O)[C]4[CH][CH][CH][CH]4)cn3C)cn2C)cn1C.Cn1cc(NC(=O)c2nccn2C)cc1C(=O)Nc1cn(C)c(C(=O)N[C]2[CH][CH][CH][CH]2)n1.[Fe+2].

What is the InChIKey of CID 11332180?

The InChIKey is LMYMKUOXQJLBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N9O4.C21H21N8O3.Fe/c1-34(2)12-8-11-29-26(39)21-13-20(16-35(21)3)31-28(41)24-32-23(17-37(24)5)33-27(40)22-14-19(15-36(22)4)30-25(38)18-9-6-7-10-18;1-27-9-8-22-17(27)20(31)24-14-10-15(28(2)11-14)19(30)26-16-12-29(3)18(25-16)21(32)23-13-6-4-5-7-13;/h6-7,9-10,13-17H,8,11-12H2,1-5H3,(H,29,39)(H,30,38)(H,31,41)(H,33,40);4-12H,1-3H3,(H,23,32)(H,24,31)(H,26,30);/q;;+2.

What are the key properties of CID 11332180?

CID 11332180 has a molecular weight of 1049.94 g/mol, XLogP of 2.71, 17 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for CID 11332180 is sourced from PubChem (CID 11332180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).