5-(dimethylamino)-N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]naphthalene-1-sulfonamide

C27H43N4O4PS — CID 18731502

IUPAC5-(dimethylamino)-N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]naphthalene-1-sulfonamide
SMILES[C-]#[N+]CCOP(OCCCCCCNS(=O)(=O)c1cccc2c(N(C)C)cccc12)N(C(C)C)C(C)C
InChIInChI=1S/C27H43N4O4PS/c1-22(2)31(23(3)4)36(35-21-19-28-5)34-20-11-9-8-10-18-29-37(32,33)27-17-13-14-24-25(27)15-12-16-26(24)30(6)7/h12-17,22-23,29H,8-11,18-21H2,1-4,6-7H3
InChIKeyIESGMTNOKSVPDK-UHFFFAOYSA-N
MW550.71 g/mol
LogP6.04
Rot. Bonds17

About 5-(dimethylamino)-N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]naphthalene-1-sulfonamide

5-(dimethylamino)-N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]naphthalene-1-sulfonamide (PubChem CID 18731502) has the molecular formula C27H43N4O4PS and a molecular weight of 550.71 g/mol. Its IUPAC name is 5-(dimethylamino)-N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]naphthalene-1-sulfonamide.

Molecular Properties

Compound Name5-(dimethylamino)-N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]naphthalene-1-sulfonamide
PubChem CID18731502
Molecular FormulaC27H43N4O4PS
Molecular Weight550.71 g/mol
Exact Mass550.27
IUPAC Name5-(dimethylamino)-N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]naphthalene-1-sulfonamide
SMILES[C-]#[N+]CCOP(OCCCCCCNS(=O)(=O)c1cccc2c(N(C)C)cccc12)N(C(C)C)C(C)C
InChIInChI=1S/C27H43N4O4PS/c1-22(2)31(23(3)4)36(35-21-19-28-5)34-20-11-9-8-10-18-29-37(32,33)27-17-13-14-24-25(27)15-12-16-26(24)30(6)7/h12-17,22-23,29H,8-11,18-21H2,1-4,6-7H3
InChIKeyIESGMTNOKSVPDK-UHFFFAOYSA-N
XLogP6.04
TPSA75.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.71
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]naphthalene-1-sulfonamide?
The IUPAC name of 5-(dimethylamino)-N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]naphthalene-1-sulfonamide (CID 18731502) is 5-(dimethylamino)-N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]naphthalene-1-sulfonamide.
What is the SMILES notation for 5-(dimethylamino)-N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]naphthalene-1-sulfonamide?
The canonical SMILES for 5-(dimethylamino)-N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]naphthalene-1-sulfonamide is [C-]#[N+]CCOP(OCCCCCCNS(=O)(=O)c1cccc2c(N(C)C)cccc12)N(C(C)C)C(C)C.
What is the InChIKey of 5-(dimethylamino)-N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]naphthalene-1-sulfonamide?
The InChIKey is IESGMTNOKSVPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N4O4PS/c1-22(2)31(23(3)4)36(35-21-19-28-5)34-20-11-9-8-10-18-29-37(32,33)27-17-13-14-24-25(27)15-12-16-26(24)30(6)7/h12-17,22-23,29H,8-11,18-21H2,1-4,6-7H3.
What are the key properties of 5-(dimethylamino)-N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]naphthalene-1-sulfonamide?
5-(dimethylamino)-N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]naphthalene-1-sulfonamide has a molecular weight of 550.71 g/mol, XLogP of 6.04, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]naphthalene-1-sulfonamide is sourced from PubChem (CID 18731502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).