ethane;2-methylbut-1-ene;[[3-[[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]amino]-3-oxopropyl]amino] thiohypoiodite

C27H46IN3O2S — CID 145021418

IUPACethane;2-methylbut-1-ene;[[3-[[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]amino]-3-oxopropyl]amino] thiohypoiodite
SMILESC=C(C)CC.CC.CC.CC.O=C(CCNSI)NCC(=O)NCc1cccc2ccccc12
InChIInChI=1S/C16H18IN3O2S.C5H10.3C2H6/c17-23-20-9-8-15(21)19-11-16(22)18-10-13-6-3-5-12-4-1-2-7-14(12)13;1-4-5(2)3;3*1-2/h1-7,20H,8-11H2,(H,18,22)(H,19,21);2,4H2,1,3H3;3*1-2H3
InChIKeyUZUPBBTWVMMNPT-UHFFFAOYSA-N
MW603.66 g/mol
LogP7.60
Rot. Bonds9

About ethane;2-methylbut-1-ene;[[3-[[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]amino]-3-oxopropyl]amino] thiohypoiodite

ethane;2-methylbut-1-ene;[[3-[[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]amino]-3-oxopropyl]amino] thiohypoiodite (PubChem CID 145021418) has the molecular formula C27H46IN3O2S and a molecular weight of 603.66 g/mol. Its IUPAC name is ethane;2-methylbut-1-ene;[[3-[[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]amino]-3-oxopropyl]amino] thiohypoiodite.

Molecular Properties

Compound Nameethane;2-methylbut-1-ene;[[3-[[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]amino]-3-oxopropyl]amino] thiohypoiodite
PubChem CID145021418
Molecular FormulaC27H46IN3O2S
Molecular Weight603.66 g/mol
Exact Mass603.24
IUPAC Nameethane;2-methylbut-1-ene;[[3-[[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]amino]-3-oxopropyl]amino] thiohypoiodite
SMILESC=C(C)CC.CC.CC.CC.O=C(CCNSI)NCC(=O)NCc1cccc2ccccc12
InChIInChI=1S/C16H18IN3O2S.C5H10.3C2H6/c17-23-20-9-8-15(21)19-11-16(22)18-10-13-6-3-5-12-4-1-2-7-14(12)13;1-4-5(2)3;3*1-2/h1-7,20H,8-11H2,(H,18,22)(H,19,21);2,4H2,1,3H3;3*1-2H3
InChIKeyUZUPBBTWVMMNPT-UHFFFAOYSA-N
XLogP7.60
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.66
LogP ≤ 57.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethane;2-methylbut-1-ene;[[3-[[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]amino]-3-oxopropyl]amino] thiohypoiodite with MolForge

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Related Compounds

N-(naphthalen-1-ylmethyl)-4-oxopentanamide
CID 62063999
2-naphthalen-1-yl-N-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]acetamide
CID 9163230
2-(ethylamino)-N-(naphthalen-1-ylmethyl)acetamide
CID 55068383
N-[2-(ethylamino)-2-oxoethyl]-2-naphthalen-1-ylacetamide
CID 18145666
3-(tert-butylamino)-N-(naphthalen-1-ylmethyl)propanamide
CID 62369453
2-(tert-butylamino)-N-(naphthalen-1-ylmethyl)acetamide
CID 47185263
N-tert-butylacetamide;[[2-[[4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]amino]-2-oxoethyl]amino] thiohypoiodite
CID 145021360
3-methyl-N-(naphthalen-1-ylmethyl)but-3-en-1-amine
CID 114472242
2-[[2-[(2-naphthalen-1-ylacetyl)amino]acetyl]amino]acetic acid
CID 108797411
N-(naphthalen-1-ylmethyl)-4-(propan-2-ylamino)butanamide
CID 62369293
N-[2-[[4-(diethylaminomethyl)phenyl]methylamino]-2-oxoethyl]-2-naphthalen-1-ylacetamide
CID 8948128
2-(2-methoxyethylamino)-N-(naphthalen-1-ylmethyl)acetamide;hydrochloride
CID 119709577

Frequently Asked Questions

What is the IUPAC name of ethane;2-methylbut-1-ene;[[3-[[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]amino]-3-oxopropyl]amino] thiohypoiodite?
The IUPAC name of ethane;2-methylbut-1-ene;[[3-[[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]amino]-3-oxopropyl]amino] thiohypoiodite (CID 145021418) is ethane;2-methylbut-1-ene;[[3-[[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]amino]-3-oxopropyl]amino] thiohypoiodite.
What is the SMILES notation for ethane;2-methylbut-1-ene;[[3-[[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]amino]-3-oxopropyl]amino] thiohypoiodite?
The canonical SMILES for ethane;2-methylbut-1-ene;[[3-[[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]amino]-3-oxopropyl]amino] thiohypoiodite is C=C(C)CC.CC.CC.CC.O=C(CCNSI)NCC(=O)NCc1cccc2ccccc12.
What is the InChIKey of ethane;2-methylbut-1-ene;[[3-[[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]amino]-3-oxopropyl]amino] thiohypoiodite?
The InChIKey is UZUPBBTWVMMNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18IN3O2S.C5H10.3C2H6/c17-23-20-9-8-15(21)19-11-16(22)18-10-13-6-3-5-12-4-1-2-7-14(12)13;1-4-5(2)3;3*1-2/h1-7,20H,8-11H2,(H,18,22)(H,19,21);2,4H2,1,3H3;3*1-2H3.
What are the key properties of ethane;2-methylbut-1-ene;[[3-[[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]amino]-3-oxopropyl]amino] thiohypoiodite?
ethane;2-methylbut-1-ene;[[3-[[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]amino]-3-oxopropyl]amino] thiohypoiodite has a molecular weight of 603.66 g/mol, XLogP of 7.60, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylbut-1-ene;[[3-[[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]amino]-3-oxopropyl]amino] thiohypoiodite is sourced from PubChem (CID 145021418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).