azane;6-[1-[3-[[3-[(11Z)-11,12-diamino-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl dihydrogen phosphite;ethane;methane

C38H65N6O7PS — CID 172598022

IUPACazane;6-[1-[3-[[3-[(11Z)-11,12-diamino-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl dihydrogen phosphite;ethane;methane
SMILESC.CC.CC.CC.N.N/C1=C(\N)c2ccccc2N(C(=O)CCNC(=O)CCN2C(=O)CC(SCCCCCCOP(O)O)C2=O)Cc2ccccc21
InChIInChI=1S/C31H40N5O7PS.3C2H6.CH4.H3N/c32-29-22-10-4-3-9-21(22)20-36(24-12-6-5-11-23(24)30(29)33)27(38)13-15-34-26(37)14-16-35-28(39)19-25(31(35)40)45-18-8-2-1-7-17-43-44(41)42;3*1-2;;/h3-6,9-12,25,41-42H,1-2,7-8,13-20,32-33H2,(H,34,37);3*1-2H3;1H4;1H3/b30-29-;;;;;
InChIKeyVXRJCYWXSVPENW-SABGARHKSA-N
MW781.01 g/mol
LogP6.70
Rot. Bonds15

About azane;6-[1-[3-[[3-[(11Z)-11,12-diamino-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl dihydrogen phosphite;ethane;methane

azane;6-[1-[3-[[3-[(11Z)-11,12-diamino-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl dihydrogen phosphite;ethane;methane (PubChem CID 172598022) has the molecular formula C38H65N6O7PS and a molecular weight of 781.01 g/mol. Its IUPAC name is azane;6-[1-[3-[[3-[(11Z)-11,12-diamino-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl dihydrogen phosphite;ethane;methane.

Molecular Properties

Compound Nameazane;6-[1-[3-[[3-[(11Z)-11,12-diamino-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl dihydrogen phosphite;ethane;methane
PubChem CID172598022
Molecular FormulaC38H65N6O7PS
Molecular Weight781.01 g/mol
Exact Mass780.44
IUPAC Nameazane;6-[1-[3-[[3-[(11Z)-11,12-diamino-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl dihydrogen phosphite;ethane;methane
SMILESC.CC.CC.CC.N.N/C1=C(\N)c2ccccc2N(C(=O)CCNC(=O)CCN2C(=O)CC(SCCCCCCOP(O)O)C2=O)Cc2ccccc21
InChIInChI=1S/C31H40N5O7PS.3C2H6.CH4.H3N/c32-29-22-10-4-3-9-21(22)20-36(24-12-6-5-11-23(24)30(29)33)27(38)13-15-34-26(37)14-16-35-28(39)19-25(31(35)40)45-18-8-2-1-7-17-43-44(41)42;3*1-2;;/h3-6,9-12,25,41-42H,1-2,7-8,13-20,32-33H2,(H,34,37);3*1-2H3;1H4;1H3/b30-29-;;;;;
InChIKeyVXRJCYWXSVPENW-SABGARHKSA-N
XLogP6.70
TPSA223.52 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500781.01
LogP ≤ 56.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze azane;6-[1-[3-[[3-[(11Z)-11,12-diamino-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl dihydrogen phosphite;ethane;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of azane;6-[1-[3-[[3-[(11Z)-11,12-diamino-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl dihydrogen phosphite;ethane;methane?
The IUPAC name of azane;6-[1-[3-[[3-[(11Z)-11,12-diamino-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl dihydrogen phosphite;ethane;methane (CID 172598022) is azane;6-[1-[3-[[3-[(11Z)-11,12-diamino-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl dihydrogen phosphite;ethane;methane.
What is the SMILES notation for azane;6-[1-[3-[[3-[(11Z)-11,12-diamino-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl dihydrogen phosphite;ethane;methane?
The canonical SMILES for azane;6-[1-[3-[[3-[(11Z)-11,12-diamino-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl dihydrogen phosphite;ethane;methane is C.CC.CC.CC.N.N/C1=C(\N)c2ccccc2N(C(=O)CCNC(=O)CCN2C(=O)CC(SCCCCCCOP(O)O)C2=O)Cc2ccccc21.
What is the InChIKey of azane;6-[1-[3-[[3-[(11Z)-11,12-diamino-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl dihydrogen phosphite;ethane;methane?
The InChIKey is VXRJCYWXSVPENW-SABGARHKSA-N. The full InChI is InChI=1S/C31H40N5O7PS.3C2H6.CH4.H3N/c32-29-22-10-4-3-9-21(22)20-36(24-12-6-5-11-23(24)30(29)33)27(38)13-15-34-26(37)14-16-35-28(39)19-25(31(35)40)45-18-8-2-1-7-17-43-44(41)42;3*1-2;;/h3-6,9-12,25,41-42H,1-2,7-8,13-20,32-33H2,(H,34,37);3*1-2H3;1H4;1H3/b30-29-;;;;;.
What are the key properties of azane;6-[1-[3-[[3-[(11Z)-11,12-diamino-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl dihydrogen phosphite;ethane;methane?
azane;6-[1-[3-[[3-[(11Z)-11,12-diamino-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl dihydrogen phosphite;ethane;methane has a molecular weight of 781.01 g/mol, XLogP of 6.70, 15 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for azane;6-[1-[3-[[3-[(11Z)-11,12-diamino-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl dihydrogen phosphite;ethane;methane is sourced from PubChem (CID 172598022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).