5-[[7-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-3-ethylheptyl]amino]-N-imino-N'-phosphanylbenzo[c][2,6]naphthyridine-8-carboximidamide

C30H34ClF3N7OP — CID 171065951

IUPAC5-[[7-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-3-ethylheptyl]amino]-N-imino-N'-phosphanylbenzo[c][2,6]naphthyridine-8-carboximidamide
SMILES[H]/N=N/C(=N\P)c1ccc2c(c1)nc(NCCC(CC)CCCCNCc1ccc(OC(F)(F)F)c(Cl)c1)c1ccncc12
InChIInChI=1S/C30H34ClF3N7OP/c1-2-19(5-3-4-12-36-17-20-6-9-27(25(31)15-20)42-30(32,33)34)10-14-38-29-23-11-13-37-18-24(23)22-8-7-21(16-26(22)39-29)28(40-35)41-43/h6-9,11,13,15-16,18-19,35-36H,2-5,10,12,14,17,43H2,1H3,(H,38,39)/b40-35+,41-28-
InChIKeyDYTLEWRYWVAGKF-USXIUVPRSA-N
MW632.07 g/mol
LogP8.69
Rot. Bonds14

About 5-[[7-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-3-ethylheptyl]amino]-N-imino-N'-phosphanylbenzo[c][2,6]naphthyridine-8-carboximidamide

5-[[7-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-3-ethylheptyl]amino]-N-imino-N'-phosphanylbenzo[c][2,6]naphthyridine-8-carboximidamide (PubChem CID 171065951) has the molecular formula C30H34ClF3N7OP and a molecular weight of 632.07 g/mol. Its IUPAC name is 5-[[7-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-3-ethylheptyl]amino]-N-imino-N'-phosphanylbenzo[c][2,6]naphthyridine-8-carboximidamide.

Molecular Properties

Compound Name5-[[7-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-3-ethylheptyl]amino]-N-imino-N'-phosphanylbenzo[c][2,6]naphthyridine-8-carboximidamide
PubChem CID171065951
Molecular FormulaC30H34ClF3N7OP
Molecular Weight632.07 g/mol
Exact Mass631.22
IUPAC Name5-[[7-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-3-ethylheptyl]amino]-N-imino-N'-phosphanylbenzo[c][2,6]naphthyridine-8-carboximidamide
SMILES[H]/N=N/C(=N\P)c1ccc2c(c1)nc(NCCC(CC)CCCCNCc1ccc(OC(F)(F)F)c(Cl)c1)c1ccncc12
InChIInChI=1S/C30H34ClF3N7OP/c1-2-19(5-3-4-12-36-17-20-6-9-27(25(31)15-20)42-30(32,33)34)10-14-38-29-23-11-13-37-18-24(23)22-8-7-21(16-26(22)39-29)28(40-35)41-43/h6-9,11,13,15-16,18-19,35-36H,2-5,10,12,14,17,43H2,1H3,(H,38,39)/b40-35+,41-28-
InChIKeyDYTLEWRYWVAGKF-USXIUVPRSA-N
XLogP8.69
TPSA107.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.07
LogP ≤ 58.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[7-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-3-ethylheptyl]amino]-N-imino-N'-phosphanylbenzo[c][2,6]naphthyridine-8-carboximidamide?
The IUPAC name of 5-[[7-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-3-ethylheptyl]amino]-N-imino-N'-phosphanylbenzo[c][2,6]naphthyridine-8-carboximidamide (CID 171065951) is 5-[[7-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-3-ethylheptyl]amino]-N-imino-N'-phosphanylbenzo[c][2,6]naphthyridine-8-carboximidamide.
What is the SMILES notation for 5-[[7-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-3-ethylheptyl]amino]-N-imino-N'-phosphanylbenzo[c][2,6]naphthyridine-8-carboximidamide?
The canonical SMILES for 5-[[7-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-3-ethylheptyl]amino]-N-imino-N'-phosphanylbenzo[c][2,6]naphthyridine-8-carboximidamide is [H]/N=N/C(=N\P)c1ccc2c(c1)nc(NCCC(CC)CCCCNCc1ccc(OC(F)(F)F)c(Cl)c1)c1ccncc12.
What is the InChIKey of 5-[[7-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-3-ethylheptyl]amino]-N-imino-N'-phosphanylbenzo[c][2,6]naphthyridine-8-carboximidamide?
The InChIKey is DYTLEWRYWVAGKF-USXIUVPRSA-N. The full InChI is InChI=1S/C30H34ClF3N7OP/c1-2-19(5-3-4-12-36-17-20-6-9-27(25(31)15-20)42-30(32,33)34)10-14-38-29-23-11-13-37-18-24(23)22-8-7-21(16-26(22)39-29)28(40-35)41-43/h6-9,11,13,15-16,18-19,35-36H,2-5,10,12,14,17,43H2,1H3,(H,38,39)/b40-35+,41-28-.
What are the key properties of 5-[[7-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-3-ethylheptyl]amino]-N-imino-N'-phosphanylbenzo[c][2,6]naphthyridine-8-carboximidamide?
5-[[7-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-3-ethylheptyl]amino]-N-imino-N'-phosphanylbenzo[c][2,6]naphthyridine-8-carboximidamide has a molecular weight of 632.07 g/mol, XLogP of 8.69, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[7-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-3-ethylheptyl]amino]-N-imino-N'-phosphanylbenzo[c][2,6]naphthyridine-8-carboximidamide is sourced from PubChem (CID 171065951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).