[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]propyl]-[[[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]propyl]amino]-(octadecylamino)methylidene]azanium

C43H62F12N7O2+ — CID 101376587

IUPAC[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]propyl]-[[[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]propyl]amino]-(octadecylamino)methylidene]azanium
SMILESCCCCCCCCCCCCCCCCCCN/C(NC[C@H](C)NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)=[NH+]\C[C@H](C)NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C43H61F12N7O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-56-37(57-27-29(2)59-38(63)61-35-23-31(40(44,45)46)21-32(24-35)41(47,48)49)58-28-30(3)60-39(64)62-36-25-33(42(50,51)52)22-34(26-36)43(53,54)55/h21-26,29-30H,4-20,27-28H2,1-3H3,(H2,56,57,58)(H2,59,61,63)(H2,60,62,64)/p+1/t29-,30-/m0/s1
InChIKeyJKRJZCKFDGKLQL-KYJUHHDHSA-O
MW936.99 g/mol
LogP11.36
Rot. Bonds25

About [(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]propyl]-[[[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]propyl]amino]-(octadecylamino)methylidene]azanium

[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]propyl]-[[[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]propyl]amino]-(octadecylamino)methylidene]azanium (PubChem CID 101376587) has the molecular formula C43H62F12N7O2+ and a molecular weight of 936.99 g/mol. Its IUPAC name is [(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]propyl]-[[[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]propyl]amino]-(octadecylamino)methylidene]azanium.

Molecular Properties

Compound Name[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]propyl]-[[[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]propyl]amino]-(octadecylamino)methylidene]azanium
PubChem CID101376587
Molecular FormulaC43H62F12N7O2+
Molecular Weight936.99 g/mol
Exact Mass936.48
IUPAC Name[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]propyl]-[[[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]propyl]amino]-(octadecylamino)methylidene]azanium
SMILESCCCCCCCCCCCCCCCCCCN/C(NC[C@H](C)NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)=[NH+]\C[C@H](C)NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C43H61F12N7O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-56-37(57-27-29(2)59-38(63)61-35-23-31(40(44,45)46)21-32(24-35)41(47,48)49)58-28-30(3)60-39(64)62-36-25-33(42(50,51)52)22-34(26-36)43(53,54)55/h21-26,29-30H,4-20,27-28H2,1-3H3,(H2,56,57,58)(H2,59,61,63)(H2,60,62,64)/p+1/t29-,30-/m0/s1
InChIKeyJKRJZCKFDGKLQL-KYJUHHDHSA-O
XLogP11.36
TPSA120.29 Ų
H-Bond Donors7
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500936.99
LogP ≤ 511.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 102

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'}

Analyze [(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]propyl]-[[[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]propyl]amino]-(octadecylamino)methylidene]azanium with MolForge

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Related Compounds

[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-2-phenylethyl]-[[[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-2-phenylethyl]amino]-(10-oxodecylamino)methylidene]azanium
CID 102130365
1-[3,5-bis(trifluoromethyl)phenyl]-3-pentan-3-ylurea
CID 108888360
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S)-1-[[4-methyl-1-(methylcarbamoylamino)pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]butan-2-yl]carbamoylamino]pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]butan-2-yl]urea
CID 139492540
tris[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]ethyl]-methylphosphanium
CID 171057100
N-[3,5-bis(trifluoromethyl)phenyl]-2-(butylamino)-2-sulfanylideneacetamide
CID 17385638
N-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutanamide
CID 58825547
1-[3,5-bis(trifluoromethyl)phenyl]-3-(7,7-dimethyl-6-oxooctyl)thiourea
CID 166152877
5-(octadecylcarbamoylamino)benzene-1,3-dicarboxylic acid
CID 58559835
tris[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]ethyl]-methylazanium
CID 171057113
1-[3-chloro-5-(trifluoromethyl)phenyl]-3-ethylurea
CID 116699308
1-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-[[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]methyl]urea;bis(tetrabutylazanium);diacetate
CID 139165689
2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-phenyl-N-(2-phenylethyl)propanamide
CID 42702037

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]propyl]-[[[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]propyl]amino]-(octadecylamino)methylidene]azanium?
The IUPAC name of [(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]propyl]-[[[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]propyl]amino]-(octadecylamino)methylidene]azanium (CID 101376587) is [(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]propyl]-[[[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]propyl]amino]-(octadecylamino)methylidene]azanium.
What is the SMILES notation for [(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]propyl]-[[[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]propyl]amino]-(octadecylamino)methylidene]azanium?
The canonical SMILES for [(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]propyl]-[[[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]propyl]amino]-(octadecylamino)methylidene]azanium is CCCCCCCCCCCCCCCCCCN/C(NC[C@H](C)NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)=[NH+]\C[C@H](C)NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]propyl]-[[[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]propyl]amino]-(octadecylamino)methylidene]azanium?
The InChIKey is JKRJZCKFDGKLQL-KYJUHHDHSA-O. The full InChI is InChI=1S/C43H61F12N7O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-56-37(57-27-29(2)59-38(63)61-35-23-31(40(44,45)46)21-32(24-35)41(47,48)49)58-28-30(3)60-39(64)62-36-25-33(42(50,51)52)22-34(26-36)43(53,54)55/h21-26,29-30H,4-20,27-28H2,1-3H3,(H2,56,57,58)(H2,59,61,63)(H2,60,62,64)/p+1/t29-,30-/m0/s1.
What are the key properties of [(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]propyl]-[[[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]propyl]amino]-(octadecylamino)methylidene]azanium?
[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]propyl]-[[[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]propyl]amino]-(octadecylamino)methylidene]azanium has a molecular weight of 936.99 g/mol, XLogP of 11.36, 25 rotatable bonds, 7 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]propyl]-[[[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]propyl]amino]-(octadecylamino)methylidene]azanium is sourced from PubChem (CID 101376587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).