(2S)-2,6-diamino-1-[1-[(dodecylamino)methyl]naphthalen-2-yl]hexan-1-one;2,2,2-trifluoroacetic acid

C31H48F3N3O3 — CID 118513348

IUPAC(2S)-2,6-diamino-1-[1-[(dodecylamino)methyl]naphthalen-2-yl]hexan-1-one;2,2,2-trifluoroacetic acid
SMILESCCCCCCCCCCCCNCc1c(C(=O)[C@@H](N)CCCCN)ccc2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C29H47N3O.C2HF3O2/c1-2-3-4-5-6-7-8-9-10-15-22-32-23-27-25-17-12-11-16-24(25)19-20-26(27)29(33)28(31)18-13-14-21-30;3-2(4,5)1(6)7/h11-12,16-17,19-20,28,32H,2-10,13-15,18,21-23,30-31H2,1H3;(H,6,7)/t28-;/m0./s1
InChIKeyWTISYXZWXQDQTD-JCOPYZAKSA-N
MW567.74 g/mol
LogP7.12
Rot. Bonds19

About (2S)-2,6-diamino-1-[1-[(dodecylamino)methyl]naphthalen-2-yl]hexan-1-one;2,2,2-trifluoroacetic acid

(2S)-2,6-diamino-1-[1-[(dodecylamino)methyl]naphthalen-2-yl]hexan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 118513348) has the molecular formula C31H48F3N3O3 and a molecular weight of 567.74 g/mol. Its IUPAC name is (2S)-2,6-diamino-1-[1-[(dodecylamino)methyl]naphthalen-2-yl]hexan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2,6-diamino-1-[1-[(dodecylamino)methyl]naphthalen-2-yl]hexan-1-one;2,2,2-trifluoroacetic acid
PubChem CID118513348
Molecular FormulaC31H48F3N3O3
Molecular Weight567.74 g/mol
Exact Mass567.36
IUPAC Name(2S)-2,6-diamino-1-[1-[(dodecylamino)methyl]naphthalen-2-yl]hexan-1-one;2,2,2-trifluoroacetic acid
SMILESCCCCCCCCCCCCNCc1c(C(=O)[C@@H](N)CCCCN)ccc2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C29H47N3O.C2HF3O2/c1-2-3-4-5-6-7-8-9-10-15-22-32-23-27-25-17-12-11-16-24(25)19-20-26(27)29(33)28(31)18-13-14-21-30;3-2(4,5)1(6)7/h11-12,16-17,19-20,28,32H,2-10,13-15,18,21-23,30-31H2,1H3;(H,6,7)/t28-;/m0./s1
InChIKeyWTISYXZWXQDQTD-JCOPYZAKSA-N
XLogP7.12
TPSA118.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.74
LogP ≤ 57.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2,6-diamino-1-[9-chloro-10-[(octylamino)methyl]anthracen-1-yl]hexan-1-one
CID 118513380
(5S)-1,5-diamino-16-[1-(aminomethyl)naphthalen-2-yl]hexadecan-6-one;2,2,2-trifluoroacetic acid
CID 90238869
1-[(octylamino)methyl]naphthalen-2-ol
CID 44531481
N-(anthracen-9-ylmethyl)dodecan-1-amine
CID 101083896
dodecan-1-amine;2,2,2-trifluoroacetic acid
CID 71401775
N-(anthracen-9-ylmethyl)octan-1-amine;(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 131744334
N'-(anthracen-9-ylmethyl)butane-1,4-diamine
CID 11208207
(1-octylanthracen-9-yl)methanamine;2,2,2-trifluoroacetic acid
CID 118513319
2-methyl-1-naphthalen-1-yldecan-1-one
CID 90112033
tert-butyl 2-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-6-[(dodecylamino)methyl]benzoate
CID 118513303
methyl (2S)-2-aminooctanoate;2,2,2-trifluoroacetic acid
CID 25131812
N-tert-butyl-2-[1-[(heptylamino)methyl]naphthalen-2-yl]oxyacetamide
CID 17053671

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-1-[1-[(dodecylamino)methyl]naphthalen-2-yl]hexan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2,6-diamino-1-[1-[(dodecylamino)methyl]naphthalen-2-yl]hexan-1-one;2,2,2-trifluoroacetic acid (CID 118513348) is (2S)-2,6-diamino-1-[1-[(dodecylamino)methyl]naphthalen-2-yl]hexan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2,6-diamino-1-[1-[(dodecylamino)methyl]naphthalen-2-yl]hexan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2,6-diamino-1-[1-[(dodecylamino)methyl]naphthalen-2-yl]hexan-1-one;2,2,2-trifluoroacetic acid is CCCCCCCCCCCCNCc1c(C(=O)[C@@H](N)CCCCN)ccc2ccccc12.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2,6-diamino-1-[1-[(dodecylamino)methyl]naphthalen-2-yl]hexan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is WTISYXZWXQDQTD-JCOPYZAKSA-N. The full InChI is InChI=1S/C29H47N3O.C2HF3O2/c1-2-3-4-5-6-7-8-9-10-15-22-32-23-27-25-17-12-11-16-24(25)19-20-26(27)29(33)28(31)18-13-14-21-30;3-2(4,5)1(6)7/h11-12,16-17,19-20,28,32H,2-10,13-15,18,21-23,30-31H2,1H3;(H,6,7)/t28-;/m0./s1.
What are the key properties of (2S)-2,6-diamino-1-[1-[(dodecylamino)methyl]naphthalen-2-yl]hexan-1-one;2,2,2-trifluoroacetic acid?
(2S)-2,6-diamino-1-[1-[(dodecylamino)methyl]naphthalen-2-yl]hexan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 567.74 g/mol, XLogP of 7.12, 19 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-1-[1-[(dodecylamino)methyl]naphthalen-2-yl]hexan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118513348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).