N'-[7-[[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-methylamino]heptyl]-N-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethanimidamide

C31H44ClN9O2S2 — CID 54260712

IUPACN'-[7-[[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-methylamino]heptyl]-N-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethanimidamide
SMILESCN(CCCCCCC/N=C(\C[N+](=O)[O-])NCCSCc1csc(N=C(N)N)n1)CCC(c1ccc(Cl)cc1)c1ccccn1
InChIInChI=1S/C31H44ClN9O2S2/c1-40(19-14-27(28-9-5-7-15-35-28)24-10-12-25(32)13-11-24)18-8-4-2-3-6-16-36-29(21-41(42)43)37-17-20-44-22-26-23-45-31(38-26)39-30(33)34/h5,7,9-13,15,23,27H,2-4,6,8,14,16-22H2,1H3,(H,36,37)(H4,33,34,38,39)
InChIKeyRDHNNWBZXQASGT-UHFFFAOYSA-N
MW674.34 g/mol
LogP5.70
Rot. Bonds21

About N'-[7-[[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-methylamino]heptyl]-N-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethanimidamide

N'-[7-[[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-methylamino]heptyl]-N-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethanimidamide (PubChem CID 54260712) has the molecular formula C31H44ClN9O2S2 and a molecular weight of 674.34 g/mol. Its IUPAC name is N'-[7-[[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-methylamino]heptyl]-N-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethanimidamide.

Molecular Properties

Compound NameN'-[7-[[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-methylamino]heptyl]-N-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethanimidamide
PubChem CID54260712
Molecular FormulaC31H44ClN9O2S2
Molecular Weight674.34 g/mol
Exact Mass673.27
IUPAC NameN'-[7-[[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-methylamino]heptyl]-N-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethanimidamide
SMILESCN(CCCCCCC/N=C(\C[N+](=O)[O-])NCCSCc1csc(N=C(N)N)n1)CCC(c1ccc(Cl)cc1)c1ccccn1
InChIInChI=1S/C31H44ClN9O2S2/c1-40(19-14-27(28-9-5-7-15-35-28)24-10-12-25(32)13-11-24)18-8-4-2-3-6-16-36-29(21-41(42)43)37-17-20-44-22-26-23-45-31(38-26)39-30(33)34/h5,7,9-13,15,23,27H,2-4,6,8,14,16-22H2,1H3,(H,36,37)(H4,33,34,38,39)
InChIKeyRDHNNWBZXQASGT-UHFFFAOYSA-N
XLogP5.70
TPSA160.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.34
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[7-[[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-methylamino]heptyl]-N-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethanimidamide?
The IUPAC name of N'-[7-[[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-methylamino]heptyl]-N-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethanimidamide (CID 54260712) is N'-[7-[[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-methylamino]heptyl]-N-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethanimidamide.
What is the SMILES notation for N'-[7-[[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-methylamino]heptyl]-N-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethanimidamide?
The canonical SMILES for N'-[7-[[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-methylamino]heptyl]-N-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethanimidamide is CN(CCCCCCC/N=C(\C[N+](=O)[O-])NCCSCc1csc(N=C(N)N)n1)CCC(c1ccc(Cl)cc1)c1ccccn1.
What is the InChIKey of N'-[7-[[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-methylamino]heptyl]-N-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethanimidamide?
The InChIKey is RDHNNWBZXQASGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44ClN9O2S2/c1-40(19-14-27(28-9-5-7-15-35-28)24-10-12-25(32)13-11-24)18-8-4-2-3-6-16-36-29(21-41(42)43)37-17-20-44-22-26-23-45-31(38-26)39-30(33)34/h5,7,9-13,15,23,27H,2-4,6,8,14,16-22H2,1H3,(H,36,37)(H4,33,34,38,39).
What are the key properties of N'-[7-[[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-methylamino]heptyl]-N-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethanimidamide?
N'-[7-[[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-methylamino]heptyl]-N-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethanimidamide has a molecular weight of 674.34 g/mol, XLogP of 5.70, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[7-[[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-methylamino]heptyl]-N-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethanimidamide is sourced from PubChem (CID 54260712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).